Molecule Details

Molecular Properties
SMILES:
Cn1cc(CNC(=O)N(CCc2ccccc2)Cc2cccnc2)nn1
MW: 350.426
Fraction sp3: 0.26
HBA: 5
HBD: 1
Rotatable Bonds: 7
TPSA: 75.94
cLogP: 2.1646
Covalent Warhead:
Covalent Fragment:
Source
Enamine REAL: Z1647177193
MolPort: MolPort-047-322-162
Activity Data
Average Inhibition @ 50 µM - Fluorescence: 8.123637
Relative Solubility @ 20 µM: 1.0
Relative Solubility @ 100 µM: 1.0
Order Status
Ordered: 2020-03-31
Synthesis Location: enamine
Shipped: 2020-04-27

O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11

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CC(OCC1CCCCO1)C(=O)N(CCc1ccccc1)Cc1cccnc1

BAR-COM-4e090d3a-55
0.398

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O=C(NC1CC1)N(Cc1cccnc1)C(=O)c1ccccc1

MIC-SGC-657978c3-2
0.348

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O=C(Cc1cccnc1)NCc1ccccc1

NAU-LAT-64f4b287-9
0.337

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O=C(NCC1CC1)N(Cc1cccnc1)C(=O)c1ccccc1

MIC-SGC-657978c3-4
0.337

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O=C(Cc1ccccc1)N(Cc1cccnc1)C(=O)NCC1CC1

MIC-SGC-657978c3-3
0.316

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O=C(Cc1ccccc1)N(Cc1cccnc1)C(=O)NC1CC1

MIC-SGC-657978c3-1
0.316

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O=C(Nc1cccnc1)N(CCc1ccccc1)c1cccc(Cl)c1

ERI-UCB-ce40166b-23
0.314

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O=C(Nc1ccccc1)N(Cc1ccccc1)c1cccnc1

WIL-UNI-5578df48-8
0.308

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O=C(CN(Cc1cccnc1)C(=O)NC1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCOCC1

SCO-CSI-e30c12ee-1
0.304

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O=C(Nc1cccnc1)N(Cc1ccccc1)c1ccccc1

WIL-UNI-5578df48-3
0.301

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CCc1ccc(CN(Cc2cccnc2)C(=O)C2CCN(C(=O)CCl)CC2)cc1

SAD-SAT-29425be4-27
0.298

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CN(CC(=O)NCc1nc2ccccc2c(=O)[nH]1)Cc1cccnc1

MAR-TRE-c8530538-92
0.295

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Cn1ccc(CN(C(=O)Cc2cccnc2)c2ccc(NC(=O)c3ccccc3)cc2)c1

RUT-UNI-630c5802-6
0.295

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O=C(Cc1ccccc1)Nc1cccnc1

SAN-PRS-52b81272-2
0.294

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C=CC(=O)NC(C(=O)NCc1ccccc1)c1cccnc1

NIM-UNI-bb9030bf-1
0.289

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CCNCc1cn(C)nn1

AAR-POS-0daf6b7e-34
0.286

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CC(=O)N(C(=O)Nc1ccccc1)c1cccnc1

DAR-DIA-fc970077-9
0.284

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CS(=O)(=O)N(CCc1ccccc1)CC1CCN(C(=O)CCl)CC1

DUN-NEW-f8ce3686-25
0.283

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O=S(=O)(CCc1ccccc1)Nc1cccnc1

NAU-LAT-445f63e5-1
0.281

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CCc1ccc(CN(Cc2cccnc2)C(=O)C2CC(=O)Nc3ccccc32)cc1

MAT-POS-b5746674-1
0.279

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NC(=O)[C@@H]1CN(Cc2cccnc2)C[C@H]1c1ccccc1

DUN-NEW-d8381160-1
0.276

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Cn1cc(CC(=O)Nc2cccnc2)cn1

DAR-DIA-842b4336-11
0.275

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ON(Cc1cccnc1)c1cncnc1

MAR-TRE-85681e92-95
0.274

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O=C(C[C@H](NCc1ccccc1)C(=O)O)Nc1cccnc1

MAR-TRE-74c6519b-47
0.274

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Cc1cc(=O)[nH]c(CCNC(=O)CN(C)Cc2cccnc2)n1

MAR-TRE-c8530538-54
0.274

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NC(N)=NCCN(C(=O)Nc1cccnc1)c1ccccc1

EMI-TUK-a58865cc-6
0.273

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Cn1ccc(CN(C(=O)Cc2cccnc2)c2ccc(-c3ccccn3)cc2)n1

ALP-POS-c0c213c9-14
0.273

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O=C(Cn1c(=O)n(Cc2cccnc2)c(=O)c2ncccc21)NCCc1ccccc1

MAR-TRE-b77b7921-25
0.272

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O=C(CCS(=O)(=O)Cc1ccccc1)Nc1cccnc1

MAR-TRE-04c86cea-97
0.271

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(Cc1cccnc1)C(=O)c1c[nH]cn1

BRU-THA-92256091-11
0.270

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CCCCc1cccc(CC(=O)Nc2cccnc2)c1O

MAK-UNK-c749d764-14
0.268

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Cc1ccc(S(=O)(=O)N2CCN(C(=O)N(C)Cc3cccnc3)CC2)cc1

SIM-SYN-3099a863-3
0.267

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CC(=O)NCCc1ccccc1

ANT-DIA-b7f58f21-4
0.266

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O=C(Nc1ccc(N(Cc2ccsc2)C(=O)Cc2cccnc2)cc1)c1ccccc1

RUT-UNI-630c5802-2
0.265

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(Cc1cccnc1)C(=O)c1cocn1

ALP-POS-ced8ea4d-7
0.265

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O=C(NCc1ccnn1CCc1ccccc1)c1cncnc1

MAR-TRE-4f781e27-48
0.265

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Cn1cc(C(=O)N(c2ccc(C(C)(C)C)cc2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)nn1

ALP-POS-305f6ec3-48
0.264

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O=C(NCCc1ccccc1)C(c1cccnc1)N(C(=O)CCl)c1ccccc1Cl

JAN-GHE-76def03c-2
0.264

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O=C(CC1CCCC(S(=O)(=O)NCCc2ccccc2)C1)Nc1cccnc1

MAK-UNK-b2c98f02-8
0.263

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O=C(C[C@H](NCc1cccnc1)C(=O)O)Nc1cccnc1

MAR-TRE-d0525fbf-91
0.263

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CC(CCc1cccnc1)NC(=O)c1cncnc1

MAR-TRE-4f781e27-29
0.263

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(Cc1ccccc1)C(=O)c1c[nH]cn1

BRU-THA-92256091-7
0.263

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N=C(N)CCCN(C(=O)Nc1cccnc1)c1ccccc1

EMI-TUK-a58865cc-7
0.263

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O=C(NCc1cccnc1)[C@H]1CCC[C@H]1c1ccsc1

ANT-DIA-045cfdc4-5
0.262

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O=C(CC1(S(=O)(=O)NCCc2ccccc2)CCCCC1)Nc1cccnc1

MAK-UNK-b2c98f02-6
0.262

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Cn1ccc(C(=O)NC(Cc2ccccc2)C(=O)C(=O)NCc2ccccn2)n1

MAR-SOS-c7881798-6
0.261

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O=C(CC1CCCCC1S(=O)(=O)NCCc1ccccc1)Nc1cccnc1

MAK-UNK-b2c98f02-7
0.261

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Cn1ccc(C(=O)NC(Cc2ccccc2)C(=O)C(=O)NCc2ccccn2)n1

MAR-SOS-82e3a7c7-6
0.261

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O=C(Cc1ccccc1)N(C(=O)NCC1CC1)c1cccnc1

MIC-SGC-657978c3-5
0.260

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O=C(Nc1ccc(Cn2cc(CF)nn2)cc1)Nc1cccnc1

WIL-UNI-5578df48-16
0.260

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C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCc1ccccc1)c1cccnc1

LON-WEI-adc59df6-40
0.259

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O=C(Nc1ccc(N(Cc2csc(F)c2)C(=O)Cc2cccnc2)cc1)c1ccccc1

RUT-UNI-630c5802-10
0.259

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(Cc1ccccc1)C(=O)c1cocn1

ALP-POS-ced8ea4d-64
0.258

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O=C(NCC1CC1)N(C(=O)c1ccccc1)c1cccnc1

MIC-SGC-657978c3-6
0.258

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O=C(NCc1nnc(CCc2ccccc2)o1)c1cncnc1

MAR-TRE-9d18ae8c-81
0.257

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O=C(NCC(=O)N1CCN(Cc2ccccc2)CC1)Nc1cccnc1

MAK-UNK-009ebe36-8
0.257

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CC(C)(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NCc2ccccc2)c2cccnc2)cc1

ALP-POS-02c6a514-57
0.257

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O=C(Nc1ccccc1)N(c1ccccc1)c1cccnc1

WIL-UNI-5578df48-6
0.256

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CCn1cc(CNC(=O)c2cccnc2)cn1

MAK-UNK-2c1752f0-1
0.255

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O=C(Cc1ccccc1)N(C(=O)NC1CC1)c1cccnc1

MIC-SGC-657978c3-7
0.255

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O=C(CC1(Cc2ccccc2)CCCC1)Nc1cccnc1

CHR-SOS-59746812-1
0.255

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O=C(CC1CCC(S(=O)(=O)NCCc2ccccc2)CC1)Nc1cccnc1

MAK-UNK-b2c98f02-9
0.255

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N#Cc1ccc(N(C(=O)c2cc[nH]n2)C(C(=O)NCc2ccccc2)c2cccnc2)cc1

ALP-POS-780445ae-5
0.254

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O=C(Nc1cccnc1)N(c1ccccc1)c1ccccc1

WIL-UNI-5578df48-2
0.253

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O=C(NC1CC1)N(C(=O)c1ccccc1)c1cccnc1

MIC-SGC-657978c3-8
0.253

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Cc1cn(C)c(CC(=O)Nc2cccnc2)c1C(=O)O

MAR-TRE-67513f76-13
0.253

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O=C(CC1(Cc2ccccc2)CCCCC1)Nc1cccnc1

CHR-SOS-59746812-5
0.253

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O=C(CCl)N1CCN(Cc2cn(Cc3ccccc3)nn2)CC1

STE-KUL-2e0d2e88-7
0.253

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CN(C)c1ccc(N(Cc2ccsc2)C(=O)Cc2cccnc2)cc1

PET-UNK-55f647aa-3
0.252

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CN[C@@H](C(=O)NCC(=O)Nc1cccnc1)c1cnn(C)c1

MAR-TRE-67513f76-92
0.252

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CN(CCc1cccc(NC(=O)Nc2cccnc2)c1)C(N)=O

BAR-COM-21d20d65-8
0.252

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CN(C)c1ccc(N(Cc2ccccc2)C(=O)Nc2nnc3ccccn23)cc1

ALP-POS-bad7201a-10
0.252

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CC(=O)N1Cc2ccccc2[C@H](c2ccccc2)[C@H]1Cc1cccnc1

JAV-UNI-4503e1e6-1
0.252

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Cn1cc(CN(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)nn1

MIC-UNK-bcd487e9-9
0.252

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1cn(Cc2ccccc2)cn1

BRU-THA-92256091-88
0.252

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O=C(Nc1ccccc1)C1CCN(C(=O)C(Cl)Cc2cccnc2)CC1

BEN-DND-031a96cc-1
0.250

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CN[C@@H](C(=O)NCCC(=O)Nc1cccnc1)c1cnn(C)c1

MAR-TRE-9c797165-57
0.250

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(Cc1cccnc1)C(=O)c1cnc[nH]1

ALP-POS-e980f4ea-7
0.250

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C=CC(=O)NCC(=O)N(Cc1ccccc1)C[C@H](O)c1ccccc1

MED-COV-4280ac29-26
0.250

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O=C(Nc1ccccc1)C1CC2CC1CN2C(=O)C(Cl)Cc1cccnc1

MAK-UNK-10799360-24
0.250

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Cc1cc2c(=O)[nH]c(CSCC(=O)NCc3cccnc3)nc2s1

MAR-TRE-fd17a9b8-80
0.250

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(Cc1ccccc1)C(=O)c1ccco1

ALP-POS-b0bc6a46-2
0.248

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C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NCc1ccccc1)c1cccnc1

NIM-NMI-8bb27a2b-10
0.248

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(Cc1ccccc1)C(=O)c1ccco1

ALP-POS-02c6a514-2
0.248

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Cn1cc(CCCc2ccccc2)c(C(=O)NC[C@@H]2CCCO2)n1

PAU-UNI-6d15a9f5-1
0.248

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Cn1cc([C@H]2CNC[C@H]2C(=O)NCCC(=O)Nc2cccnc2)cn1

MAR-TRE-7f7bb9f0-15
0.248

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O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCc1cccnc1

MAR-TRE-fd17a9b8-69
0.248

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O=C(CCCc1nnc2ccccn12)Nc1cccnc1

MAR-TRE-04c86cea-93
0.248

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CC(=O)NCCc1cccc(CC(=O)NCc2cccnc2)c1

CHA-MCP-85291e1d-7
0.248

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O=C(Cc1cncnc1)Nc1cccc(CCCc2ccccc2)c1

BAR-COM-4e090d3a-11
0.248

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O=C(Cc1cncnc1)Nc1cccnc1

SAD-SAT-24589cd1-4
0.247

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CS(=O)(=O)NCCc1cccnc1

ANT-DIA-b7f58f21-1
0.247

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O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11
0.247

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O=C(Nc1ccc(N(Cc2cc(F)co2)C(=O)Cc2cccnc2)cc1)c1ccccc1

RUT-UNI-630c5802-14
0.246

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O=C(Cn1c(=O)n(Cc2cccnc2)c(=O)c2ncccc21)NCc1ccccc1

MAR-TRE-b77b7921-46
0.246

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C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)NCc1ccccc1)c1cccnc1

NIM-NMI-8bb27a2b-20
0.246

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O=C(Nc1cccnc1)N(CCC[N+](=O)[O-])c1ccccc1

EMI-TUK-a58865cc-4
0.245

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O=C(CN(C(=O)Nc1ccccc1)c1cccnc1)NC1CC1

SIM-SYN-a98e6a07-2
0.245

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CC(C)C(CNC(=O)Nc1cccnc1)Nc1ccccc1

SAD-SAT-689b7d5a-4
0.245

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Cc1ccncc1NC(=O)CNC(=O)Cc1cccnc1

GAB-REV-70cc3ca5-13
0.245

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Discussion: