Molecule Details

AAR-POS-8a4e0f60-10 View Submission
O=C(Cn1nnc2ccccc21)NCc1ccc(Oc2cccnc2)c(F)c1
Molecular Properties
SMILES:
O=C(Cn1nnc2ccccc21)NCc1ccc(Oc2cccnc2)c(F)c1
MW: 377.379
Fraction sp3: 0.1
HBA: 6
HBD: 1
Rotatable Bonds: 6
TPSA: 81.93
cLogP: 3.0741
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Enamine REAL: Z826180044
Enamine Extended REAL: s_22____1723102____13206668
MolPort: MolPort-047-460-170
Order Status
Ordered: 2020-05-03
Synthesis Location: enamine
Shipped: 2020-05-20

CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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COc1cc(OC)cc(Oc2cccc(CNC(=O)Cn3nnc4ccccc43)c2)c1

MAT-POS-c79fcd02-1
0.545

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O=C(Cn1nnc2ccccc21)NCc1cccc(Cl)c1

MAT-POS-3b92565d-13
0.527

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COc1cc(OC)cc(Oc2ccc(CNC(=O)Cn3nnc4ccccc43)cc2)c1

AAR-POS-8a4e0f60-6
0.520

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CCOCC(=O)NCc1ccc(CNC(=O)Cn2nnc3ccccc32)cc1

AAR-POS-8a4e0f60-4
0.490

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O=C(Cn1nnc2ccccc21)NCc1cccs1

MAR-LAB-ca4662a6-8
0.447

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COc1ccc(CNC(=O)C(c2ccccc2F)N(C(=O)Cn2nnc3ccccc32)c2cccnc2)cc1

MAR-LAB-ff9967db-10
0.403

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N#Cc1cncc(NC(=O)Cn2nnc3ccccc32)c1

BEN-DND-61647d40-2
0.375

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O=C(Cn1nnc2ccccc21)Nc1cccc(Cl)c1

BEN-DND-61647d40-12
0.374

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O=C(Cn1nnc2ccccc21)Nc1cccc(Cl)c1

MAT-POS-3b92565d-14
0.374

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O=C(Cn1nnc2ccccc21)Nc1cccc(Cl)c1

BEN-DND-02317c5c-12
0.374

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O=C(Cn1nnc2ccccc21)Nc1cccc(Cl)c1

MAT-POS-bfb445d4-1
0.374

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COc1cc(Cl)cc(NC(=O)Cn2nnc3ccccc32)c1

MAT-POS-06036648-9
0.371

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O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1cccnc1

RAL-THA-4a5dabff-3
0.370

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O=C(Cn1nnc2ccccc21)Nc1cc(Cl)cc(OC2CC(=O)N2)c1

DAR-DIA-667e571f-1
0.357

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COc1ccc(N(C)C(=O)Cn2nnc3ccccc32)cc1OC

UNK-UNK-2ede4078-94
0.356

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O=C(Cn1nnc2ccccc21)c1ccc(OC(F)(F)F)cc1

ANT-OPE-45835252-1
0.354

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CC1CCN(C(=O)Cn2nnc3ccccc32)CC1

ANT-DIA-62e4526e-1
0.351

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COc1ccccc1C(CNC(=O)Cn1nnc2ccccc21)NC(=O)CNc1nccs1

AAR-POS-8a4e0f60-5
0.350

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CN(C(=O)Cn1nnc2ccccc21)c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1

AAR-POS-8a4e0f60-7
0.345

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CCC(C)N(C)C(=O)Cn1nnc2ccccc21

MAR-LAB-ca4662a6-7
0.330

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CCC(=O)Nc1ccc(N(C)C(=O)Cn2nnc3ccccc32)cc1

EDJ-MED-06d94977-1
0.327

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COc1cc2nnn(CC(=O)NCc3ccn(C)c3)c2cc1OC

ALP-POS-182116e9-1
0.324

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CN(Cc1cccc(Cl)c1)C(=O)Cn1nnc2ccccc21

EDJ-MED-06d94977-2
0.321

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COc1ccc2nc(N(Cc3ccccc3)C(=O)Cn3nnc4ccccc43)sc2c1

UNK-UNK-2ede4078-29
0.317

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CC(=O)N1CCN(CC(=O)Cn2nnc3ccccc32)CC1

NAU-LAT-3f5f3993-4
0.314

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COc1ccc(C(C(=O)NCc2ccccc2)N(C(=O)Cn2nnc3ccccc32)c2cccc(C(F)(F)F)c2)cc1

MAR-LAB-ff9967db-12
0.313

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CCC(=O)Nc1ccc(N(Cc2ccccc2)C(=O)Cn2nnc3ccccc32)cc1

ALP-POS-bad7201a-14
0.313

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COc1ccc(N(Cc2cccc(Cl)c2)C(=O)Cn2nnc3ccccc32)cc1

CHO-MSK-00c5269a-2
0.308

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CCN(Cc1cccc(-c2ccncc2)c1)C(=O)Cn1nnc2ccccc21

AAR-POS-8a4e0f60-1
0.308

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CC(C)CCNC(=O)C(c1ccc(F)cc1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21

MAR-LAB-ff9967db-40
0.307

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O=C(Cn1nnc2ccccc21)[C@H]1CCOc2ccc(Cl)cc21

VLA-UCB-05e51b3f-8
0.307

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O=C(Cn1nnc2ccccc21)[C@@H]1CCOc2ccc(Cl)cc21

VLA-UCB-50c39ae8-5
0.307

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COc1ccc(CNC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)cc1OC

MAR-TRE-d0525fbf-70
0.306

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O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1

MAT-POS-ffe83904-1
0.305

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O=C(Cn1nnc2ccccc21)N1c2ccccc2SCC1c1ccccc1

UNK-UNK-2ede4078-18
0.304

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CNc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1

ALP-POS-c59291d4-4
0.304

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O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(Cl)cc1

PET-UNK-b75fdf9f-1
0.304

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COc1ccc(CNC(=O)Cn2c(=O)n(-c3ccccc3)c3ncccc32)cc1OC

MAR-TRE-74c6519b-45
0.303

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CNc1ccc(N(C(=O)Cn2nnc3ccccc32)c2cc(Cl)cc(OC)c2)cc1

MAT-POS-06036648-6
0.303

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CN(Cc1ccc(OCc2cccs2)cc1)C(=O)Cn1nnc2ccccc21

AAR-POS-8a4e0f60-8
0.303

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O=C(Cn1nnc2ccccc21)N(Cc1cccc(Cl)c1)c1ccc(C2CC2)cc1

DAR-DIA-093892e4-12
0.303

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CC(C)CCNC(=O)C(c1ccc(O)cc1)N(C(=O)Cn1nnc2ccccc21)c1cccc(C(F)(F)F)c1

MAR-LAB-ff9967db-31
0.302

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COc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1

ALP-POS-bad7201a-5
0.302

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O=C(Cn1nnc2ccccc21)N(Cc1ccccn1)c1cnc(-c2ccccc2)nc1

ALP-POS-c0c213c9-15
0.302

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O=C(Nc1ccc(N(Cc2csc(F)c2)C(=O)Cn2nnc3ccccc32)cc1)c1ccccc1

RUT-UNI-630c5802-9
0.302

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CN(C)c1ccc(N(Cc2cc(Cl)cc(Cl)c2)C(=O)Cn2nnc3ccccc32)cc1

DAR-DIA-093892e4-7
0.301

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COc1cc(CN(C(=O)Cn2nnc3ccccc32)c2ccc(N(C)C)cc2)cc(C2CC2)c1

DAR-DIA-093892e4-4
0.301

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O=C(Cn1c(=O)n(Cc2cccnc2)c(=O)c2ncccc21)NCc1ccc(F)cc1

MAR-TRE-74c6519b-2
0.300

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CN(C)c1ccc(N(Cc2ccccc2)C(=O)Cn2nnc3ccccc32)cc1

ALP-POS-6d04362c-1
0.300

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O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccccc1

RAL-THA-4a5dabff-1
0.300

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CNC(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1

ROB-IMP-e811baff-1
0.300

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CN(C)c1ccc(N(Cc2cccc(Cl)c2)C(=O)Cn2nnc3ccccc32)nc1

ALP-POS-75715966-1
0.300

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O=C(Cn1nnc2ccccc21)N(Cc1csc(O)c1)c1cc(CF)c(-c2ccccc2)c(Cl)c1F

HOL-KAN-47917554-1
0.300

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COc1cc(Cl)cc(CN(C(=O)Cn2nnc3ccccc32)c2ccc(N(C)C)cc2)c1

DAR-DIA-093892e4-3
0.300

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O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1cc(CF)c(-c2ccccc2)c(F)c1F

HOL-KAN-828c7b64-1
0.299

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O=C1CC(Oc2cc(Cl)cc(N(C(=O)Cn3nnc4ccccc43)c3ccccc3)c2)N1

DAR-DIA-667e571f-4
0.298

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CNc1ccc(N(C(=O)Cn2nnc3ccccc32)c2cccc(Cl)c2)cc1

MAT-POS-06036648-5
0.298

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CN(C)c1ccc(N(Cc2ccn[nH]2)C(=O)Cn2nnc3ccccc32)cc1

PET-UNK-1901c25b-3
0.298

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CN(C)c1ccc(N(Cc2ccn[nH]2)C(=O)Cn2nnc3ccccc32)cc1

PET-UNK-7374c256-2
0.298

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CC(CN(Cc1ccsc1)C(=O)Cn1nnc2ccccc21)N(C)C

RUT-UNI-630c5802-18
0.298

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CN(C)c1ccc(N(Cc2cccc(C3CC3)c2)C(=O)Cn2nnc3ccccc32)cc1

DAR-DIA-093892e4-1
0.298

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CCC(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1

ALP-POS-c59291d4-2
0.298

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O=C(Cn1nnc2ccccc21)C(Cc1ccsc1)c1ccccc1

RAL-THA-4a5dabff-4
0.297

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COc1cc(Cl)cc(N(C(=O)Cn2nnc3ccccc32)c2ccc(N(C)C)cc2)c1

MAT-POS-06036648-2
0.297

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CN(C)c1ccc(N(Cc2cccc(C(F)(F)F)c2)C(=O)Cn2nnc3ccccc32)cc1

DAR-DIA-093892e4-5
0.297

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CN(C)c1ccc(N(Cc2cccc(Cl)c2)C(=O)Cn2nnc3ccccc32)cn1

ALP-POS-75715966-5
0.297

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CCC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)c2cc(Cl)cc(OC)c2)cc1

MAT-POS-06036648-4
0.296

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COC(C)CN(Cc1ccsc1)C(=O)Cn1nnc2ccccc21

RUT-UNI-630c5802-19
0.296

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O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccccc1Br

PET-UNK-b75fdf9f-2
0.296

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CN(C)c1ccc(N(Cc2cc(Cl)cc(C3CC3)c2)C(=O)Cn2nnc3ccccc32)cc1

DAR-DIA-093892e4-2
0.295

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O=C(Nc1ccc(N(Cc2cc(F)co2)C(=O)Cn2nnc3ccccc32)cc1)c1ccccc1

RUT-UNI-630c5802-13
0.294

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CN(C)c1ccc(N(Cc2cccc(Cl)c2)C(=O)Cn2nnc3ccccc32)cc1

CHO-MSK-00c5269a-3
0.293

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CN(C)c1ccc(N(Cc2cccc(Cl)c2)C(=O)Cn2nnc3ccccc32)cc1

ALP-POS-bad7201a-15
0.293

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CN(C)c1ccc(N(Cc2cccc(Cl)c2)C(=O)Cn2nnc3ccccc32)cc1

ALP-POS-6d04362c-2
0.293

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CCN(C)CCN(Cc1ccsc1)C(=O)Cn1nnc2ccccc21

RUT-UNI-630c5802-21
0.293

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Cc1ccc(N(Cc2cccc(Cl)c2)C(=O)Cn2nnc3ccccc32)cc1

CHO-MSK-00c5269a-1
0.293

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CCC(=O)Nc1ccc(C(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cn1

RAL-THA-4a5dabff-7
0.293

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CCC(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cn1

RAL-THA-4a5dabff-8
0.293

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CCC(C)(C)CCN(C(=O)Cn1nnc2ccccc21)c1ccc(Oc2nnn[nH]2)cc1

WIL-UNI-2e73223c-2
0.293

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CNc1ccc(N(C(=O)Cn2nnc3ccccc32)c2cc(Cl)cc(OC3CC(=O)N3)c2)cc1

DAR-DIA-667e571f-3
0.292

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CN(C)c1ccc(N(C(=O)Cn2nnc3ccccc32)c2cccc(Cl)c2)cc1

MAT-POS-06036648-1
0.292

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CCC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)c2cccc(Cl)c2)cc1

MAT-POS-06036648-3
0.292

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O=C(Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1)C1CC1

ALP-POS-c59291d4-3
0.290

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CS(=O)(=O)NCC(Nc1ccc(O)cc1Oc1cccnc1)c1ccccc1

MAK-UNK-f0bfc2e0-3
0.289

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CN(C)c1ccc(N(Cc2cc(Cl)cc(C(F)(F)F)c2)C(=O)Cn2nnc3ccccc32)cc1

DAR-DIA-093892e4-6
0.289

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O=C1CC(Oc2cc(Cl)cc(N(C(=O)Cn3nnc4ccccc43)c3ccc(NC(=O)C4CC4)cc3)c2)N1

DAR-DIA-667e571f-6
0.289

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CN(C)c1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cn1

RAL-THA-4a5dabff-2
0.288

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CC(C)NCCN(Cc1ccsc1)C(=O)Cn1nnc2ccccc21

RUT-UNI-630c5802-22
0.288

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O=C(Cn1nnc2ccccc21)N(CCC1CCCCC1)c1cccc(Cl)c1

VLA-UCB-34f3ed0c-2
0.288

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CC(C)(C)CCN(Cc1ccsc1)C(=O)Cn1nnc2ccccc21

RUT-UNI-630c5802-17
0.287

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CN(C)c1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1

ALP-POS-d2866bdf-1
0.287

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CCC(=O)Nc1ccc(N(Cc2cscn2)C(=O)Cn2nnc3ccccc32)cc1

ALP-POS-87c86d55-2
0.287

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CN(C)c1ccc(N(Cc2cccc(N3CCC3)c2)C(=O)Cn2nnc3ccccc32)cc1

DAR-DIA-093892e4-9
0.287

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CCC(=O)Nc1ccc(C(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1

RAL-THA-4a5dabff-6
0.287

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CN(C)c1ccc(N(C(=O)Cn2nnc3ccccc32)c2cc(Cl)cc(OC3CC(=O)N3)c2)cc1

DAR-DIA-667e571f-2
0.287

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CCC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)c2cc(Cl)cc(OC3CC(=O)N3)c2)cc1

DAR-DIA-667e571f-5
0.287

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CC(C)Cc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1

RUT-UNI-630c5802-24
0.286

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O=C(Cn1nnc2ccccc21)N(Cc1cccc(Cl)c1)c1ccc(N2CC2)cc1

DAR-DIA-093892e4-11
0.286

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Cc1csc(N(C(=O)Cn2nnc3ccccc32)c2ccccc2)n1

UNK-UNK-2ede4078-81
0.286

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CC(C)(C)NC(=O)C(c1ccc(O)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1

MAR-LAB-ff9967db-24
0.286

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Discussion:

Contributor: Aaron Morris, PostEra - Sat, 02 May 2020 22:02:06 +0000