Molecule Details

ALP-POS-c0c213c9-1 View Submission
COc1ccc2nnn(CC(=O)N(Cc3ccccn3)c3ccc(C4CCNCC4)cc3)c2c1
Molecular Properties
SMILES:
COc1ccc2nnn(CC(=O)N(Cc3ccccn3)c3ccc(C4CCNCC4)cc3)c2c1
MW: 456.23
Fraction sp3: 0.31
HBA: 7
HBD: 1
Rotatable Bonds: 7
TPSA: 85.17
cLogP: 3.54
Covalent Warhead: ✗
Covalent Fragment: ✗
Activity Data
IC50 (µM) - Fluorescence: 38.7739102129072
IC50 (µM) - RapidFire: 32.1897931356548
Order Status
Ordered: 2020-05-26
Synthesis Location: sai
Shipped: 2020-09-22

CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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O=C(Cn1nnc2ccccc21)N(Cc1ccccn1)c1ccc(-n2cnnc2)cc1

ALP-POS-c0c213c9-18
0.468

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O=C(Cn1nnc2ccccc21)N(CC1CCOC1)c1ccc(C2CCNCC2)cc1

ALP-POS-c0c213c9-13
0.461

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

DAR-DIA-093892e4-4
0.427

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

ALP-POS-c0c213c9-15
0.411

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

DAR-DIA-093892e4-12
0.409

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

DAR-DIA-093892e4-2
0.387

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

DAR-DIA-093892e4-1
0.378

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

ALP-POS-bad7201a-5
0.374

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

CHO-MSK-00c5269a-2
0.368

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CN(C)c1ccc(N(Cc2cccc(C3CCC3)c2)C(=O)Cn2nnc3ccccc32)cc1

DAR-DIA-093892e4-8
0.361

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CN(C)c1ccc(N(Cc2cscn2)C(=O)Cn2nnc3ccccc32)cc1

ALP-POS-87c86d55-1
0.348

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

DAR-DIA-093892e4-3
0.347

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

PET-UNK-7374c256-2
0.336

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

PET-UNK-1901c25b-3
0.336

View
O=C(CN(C(=O)Cn1nnc2ccc(O)cc21)c1cnc(-c2ccccc2)nc1)N1CCNCC1

ALP-POS-c0c213c9-17
0.328

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

ALP-POS-87c86d55-2
0.323

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

UNK-UNK-2ede4078-29
0.320

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

MAT-POS-ffe83904-1
0.318

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

DAR-DIA-093892e4-7
0.316

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

ALP-POS-6d04362c-1
0.316

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

DAR-DIA-093892e4-6
0.315

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

PET-UNK-1901c25b-2
0.314

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

ALP-POS-d2866bdf-1
0.314

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

DAR-DIA-093892e4-9
0.312

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[N]c1sccc1CN(C(=O)Cn1nnc2ccccc21)c1ccc(Cl)cc1

OLG-UNK-911c2067-1
0.311

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

UNK-UNK-2ede4078-94
0.310

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

ALP-POS-6d04362c-2
0.308

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

ALP-POS-bad7201a-15
0.308

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

CHO-MSK-00c5269a-3
0.308

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

ALP-POS-c59291d4-4
0.308

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

CHO-MSK-00c5269a-1
0.308

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

PET-UNK-b75fdf9f-1
0.308

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CCC1(c2ccc(N(Cc3ccsc3)C(=O)Cn3nnc4ccccc43)cc2)CC1

RUT-UNI-630c5802-27
0.306

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

ALP-POS-c59291d4-3
0.305

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

ROB-IMP-e811baff-1
0.304

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

RAL-THA-4a5dabff-2
0.303

View
O=C(CN(C(=O)Cn1nnc2ccccc21)c1ccc(-c2ccccc2)cc1)N1CCNCC1

ALP-POS-c0c213c9-3
0.302

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

ALP-POS-75715966-5
0.301

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

RUT-UNI-630c5802-24
0.301

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

RUT-UNI-630c5802-26
0.301

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

DAR-DIA-093892e4-5
0.301

View
CC(C)(C(N)=O)c1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1

ALP-POS-c0c213c9-6
0.301

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

DAR-DIA-093892e4-11
0.301

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

WIL-UNI-2e73223c-2
0.297

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CN(C)c1ccc(N(Cc2cc(Cl)cc(N3CCC3)c2)C(=O)Cn2nnc3ccccc32)cc1

DAR-DIA-093892e4-10
0.297

View
O=C1CC(Oc2cc(Cl)cc(N(CCC3CCCCC3)C(=O)Cn3nnc4ccccc43)c2)N1

DAR-DIA-667e571f-7
0.296

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

ALP-POS-bad7201a-14
0.295

View
O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(-c2ccccc2)cc1

ALP-POS-c59291d4-1
0.295

View
O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccccc1

RAL-THA-4a5dabff-1
0.293

View
O=C(Cn1nnc2ccccc21)N(Cc1ccccc1)c1ccc(N2CCOCC2)cc1

ALP-POS-6d04362c-5
0.293

View
O=C(Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1)c1ccccc1

RUT-UNI-630c5802-1
0.292

View
O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1cccnc1

RAL-THA-4a5dabff-3
0.292

View
O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(N2CCCCC2)cc1

ALP-POS-6d04362c-3
0.291

View
O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(N2CCOCC2)cc1

ALP-POS-6d04362c-4
0.291

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

ALP-POS-c59291d4-2
0.291

View
Cn1cc(CN(C(=O)Cn2nnc3ccccc32)c2ccc(N3CCCCC3)cc2)cn1

ALP-POS-7c842ab8-1
0.291

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

DAR-DIA-667e571f-2
0.291

View
Cn1ccc(CN(C(=O)Cn2nnc3ccccc32)c2ccc(-c3ccccc3)cc2)c1

MAD-UNK-b1ea4171-1
0.290

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Cn1ccc(CN(C(=O)Cn2nnc3ccccc32)c2ccc(-c3ccccc3)cc2)c1

MAD-UNK-84a4f939-1
0.290

View
Cn1ccc(CN(C(=O)Cn2nnc3ccccc32)c2ccc(NC(=O)c3ccccc3)cc2)c1

RUT-UNI-630c5802-5
0.290

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CCN(CC)C(=O)CC1CNCCN1Cc1ccccn1

ROM-UNK-ef52a3c9-2
0.289

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

RUT-UNI-630c5802-13
0.288

View
O=C(Cn1nnc2ccccc21)N(Cc1cccc(Cl)c1)c1ccc(N2CCOCC2)cc1

CHO-MSK-00c5269a-4
0.287

View
O=C(Cn1nnc2ccccc21)N(Cc1cccc(Cl)c1)c1ccc(N2CCCCC2)cc1

CHO-MSK-00c5269a-5
0.287

View
COc1ccc(C(C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)Cn2nnc3ccccc32)cc1

MAR-LAB-ff9967db-27
0.287

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

DAR-DIA-667e571f-3
0.287

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

RUT-UNI-630c5802-9
0.286

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

ALP-POS-75715966-1
0.283

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

DAR-DIA-667e571f-4
0.282

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

VLA-UCB-34f3ed0c-2
0.282

View
COc1cc2nnn(CC(=O)NC(C(=O)N3CCCC3)c3ccccn3)c2cc1OC

ALP-POS-182116e9-2
0.281

View
COc1cc(C(C(=O)NC2CCCCC2)N(C(=O)Cn2nnc3ccccc32)c2ccc(C(=O)O)cc2)cc(OC)c1OC

MAR-LAB-ff9967db-38
0.281

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

MAT-POS-06036648-2
0.280

View
Nc1ccc(C2(c3ccc(N(Cc4ccsc4)C(=O)Cn4nnc5ccccc54)cc3)CCCCC2)cc1

RUT-UNI-630c5802-25
0.279

View
COc1ccc(N(Cc2cccs2)C(=O)Cn2c(=O)cnc3ccccc32)cc1

UNK-UNK-2ede4078-66
0.278

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

RAL-THA-4a5dabff-8
0.277

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

MAT-POS-06036648-6
0.276

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

DAR-DIA-667e571f-5
0.273

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

AAR-POS-8a4e0f60-7
0.272

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

MAR-LAB-ca4662a6-7
0.271

View
COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccccn3)cc2)cc1

MAR-TRE-fd17a9b8-31
0.269

View
CC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC2CCCC2)c2ccc(C)o2)cc1

MAR-LAB-ff9967db-4
0.267

View
Cc1ccc(N(Cc2ccco2)C(=O)Cn2nnc3ccccc3c2=O)cc1

UNK-UNK-2ede4078-72
0.266

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

MAR-LAB-ff9967db-10
0.266

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

DAR-DIA-667e571f-6
0.266

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

MAT-POS-06036648-4
0.261

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

MAT-POS-06036648-9
0.258

View
O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccccc1Br

PET-UNK-b75fdf9f-2
0.258

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

AAR-POS-8a4e0f60-6
0.258

View
O=C(CN(C(=O)Cn1ccnn1)c1ccc(-c2ccccn2)cc1)N1CCNCC1

ALP-POS-c0c213c9-20
0.258

View
O=C(Cn1nnc2ccccc21)N(C/C=C/c1ccccc1)c1ccc2c(c1)OCCO2

UNK-UNK-2ede4078-8
0.258

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

EDJ-MED-06d94977-2
0.256

View
COc1ccc(C2CC(F)S(N)=NN2C(=O)Cc2ccccn2)cc1OC

JON-UNI-93996c9d-7
0.256

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

AAR-POS-8a4e0f60-8
0.256

View
CN(Cc1ccccn1)C(=O)N1CCCCNS(=O)(=O)CC1

RIC-ARG-a8e88843-1
0.254

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

MAT-POS-06036648-1
0.254

View
O=C(c1csc(-c2ccco2)n1)N(Cc1ccccn1)c1ccc(F)cc1

UNK-UNK-2ede4078-54
0.254

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

MAR-LAB-ff9967db-12
0.253

View
COc1cc2nnn(CC(=O)NC3(CC(N)=O)CCc4cccnc43)c2cc1OC

ALP-POS-182116e9-4
0.250

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

MAT-POS-06036648-5
0.250

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Discussion:

Contributor: Alpha Lee, PostEra - Wed, 27 May 2020 04:37:43 +0000