Molecule Details

Molecular Properties
SMILES:
COc1cccc(CO[C@@H](C)C(=O)N2CC(=O)Nc3cccnc32)c1
MW: 341.14
Fraction sp3: 0.28
HBA: 5
HBD: 1
Rotatable Bonds: 5
TPSA: 80.76
cLogP: 1.98
Covalent Warhead:
Covalent Fragment:

COc1cccc(CNC(=O)CN2C(=O)CSc3ncccc32)c1

MAR-TRE-4b834d9a-94
0.306

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COc1cccc(CNC(=O)CCC(=O)N2Cc3ccccc3Oc3ncccc32)c1

MAR-TRE-b77b7921-89
0.306

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COc1cccc(CC2(NC(=O)c3cncnc3)CC2)c1

MAR-TRE-4f781e27-35
0.303

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COc1cccc(CNC(=O)Cn2c(=O)c(=O)n(C)c3ncccc32)c1

MAR-TRE-4b834d9a-3
0.294

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COc1cccc(CC(NC(=O)c2cncnc2)C(=O)O)c1

MAR-TRE-4f781e27-56
0.290

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COc1cccc(CNC(=O)Cn2c(=O)c3cc(C4CC4)nn3c3ncccc32)c1

MAR-TRE-b77b7921-10
0.289

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COc1cccc(Cc2c[nH]c3ncccc23)c1

MAR-UCB-195bc32d-10
0.286

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COc1cccc(CCNC(=O)Cn2c(=O)c(=O)n(C)c3ncccc32)c1

MAR-TRE-3e4e6814-72
0.286

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COc1cccc(CNC(=O)Cn2c(=O)n(C3CCCCC3)c3ncccc32)c1

MAR-TRE-04c86cea-20
0.283

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COc1cccc(CCn2ccn(CCc3cccc(OC)c3)c2=[Au+]Cl)c1

MAR-TRE-d3c2bf0e-54
0.283

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COc1cccc(CNC(=O)Cn2c(=O)c3cc(C)nn3c3ncccc32)c1

MAR-TRE-d0525fbf-22
0.282

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COc1cccc(CNC(=O)N2CCN(C(=O)N3CCCCC3)CC2)c1

LUI-IND-2c46affe-3
0.282

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COc1cccc(CC(=O)Oc2csc(CCl)n2)c1

MAR-TRE-36bf7dba-54
0.280

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COc1cccc(CNC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)c1

MAR-TRE-d0525fbf-68
0.277

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COc1cccc(CN2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)c1

ERI-UCB-a0b0dbcb-11
0.274

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COc1cccc(CNC(=O)Cn2c(=O)n(-c3ccccc3)c3ncccc32)c1

MAR-TRE-04c86cea-58
0.274

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COC(=O)C(Cc1cccc(OC)c1)NC(=O)c1cncnc1

MAR-TRE-8190bb11-70
0.272

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COc1cccc(CNC(=O)c2ccc(NC(=O)N3CCSc4ncccc43)cc2)c1

MAR-TRE-b77b7921-47
0.270

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COc1cccc(CNC(=O)Cn2c(=O)n(-c3ccc(C)cc3)c3ncccc32)c1

MAR-TRE-04c86cea-33
0.269

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COc1cccc(CC(NC(=O)c2cncnc2)C2CC2)c1

MAR-TRE-9d18ae8c-86
0.264

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COc1cccc(CC(NC(=O)c2cncnc2)c2cccc(OC)c2)c1

MAR-TRE-9d18ae8c-19
0.262

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COc1cccc(CC(NC(=O)c2cncnc2)c2ccccc2)c1

MAR-TRE-9d18ae8c-24
0.262

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COc1cccc(CC(=O)Nc2cnccc2C)c1

EDJ-MED-e58735b6-1
0.260

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COc1cccc(CNC(=O)Cn2ccc3ccc(N4CCOCC4)nc32)c1

MAR-TRE-3159af1a-82
0.259

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COc1cccc(CC(C)(C)NC(=O)c2cncnc2)c1

MAR-TRE-8190bb11-58
0.257

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COC[C@@H](N)C(=O)Nc1cccnc1-n1cccn1

MAR-TRE-9c797165-17
0.255

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COc1cccc(CS(=O)(=O)NC(=O)c2cncnc2)c1

MAR-TRE-4f781e27-37
0.255

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COc1cccc(CSc2nc(CC(=O)Nc3cccnc3)cc(=O)[nH]2)c1

MAR-TRE-74c6519b-19
0.252

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COc1cccc(CSc2nc(C)c(CC(=O)Nc3cccnc3)c(=O)[nH]2)c1

MAR-TRE-3e4e6814-8
0.250

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COc1cccc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-2d450e86-11
0.245

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COc1ccc2c(c1)C(O)(CCNC(C)=O)CN2

JOH-MEM-5e386bbd-2
0.240

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N[C@@H]1CCC[C@@H]1CC(=O)N1CC(=O)Nc2cnccc21

MAR-TRE-b77b7921-96
0.238

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Cc1ccnc2c1NC(=O)CN2C(=O)C1CCNCC1

MAR-TRE-7f7bb9f0-25
0.238

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CNC[C@@H](C)C(=O)Nc1cccnc1-n1cccn1

MAR-TRE-9c797165-39
0.238

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COc1cccc(CC2CN(C(=O)Cc3c(C)nc(N)nc3C)CCO2)c1

MAR-TRE-dab8f6ea-9
0.237

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CN1CCN(C(=O)CCC(=O)O)c2cccnc21

MAR-TRE-67513f76-39
0.237

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COc1cccc(C(F)C(=O)N2CCN(C(C)=O)CC2)c1

JON-UNI-bb9dc649-11
0.237

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COc1cccc(CSc2nc3c(cc2C#N)CCC3)c1

MAR-TRE-14ce9fd6-90
0.236

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COc1ccc(NC(=O)CSc2ncccc2C#N)cc1

MAR-TRE-6c5ef77a-67
0.236

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COc1cccc(NC(=O)Cn2c(=O)n(Cc3ccccc3)c(=O)c3ncccc32)c1

MAR-TRE-b77b7921-60
0.236

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COc1cccc(NC(=O)Cn2c(=O)c3cc(C4CC4)nn3c3ncccc32)c1

MAR-TRE-74c6519b-88
0.234

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COc1cccc(-c2nc3c(c(SCC(N)=O)n2)COC(C)(C)C3)c1

MAR-TRE-f5c2d31c-82
0.233

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COc1cccc(NC(=O)Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3ncccc32)c1

MAR-TRE-74c6519b-87
0.232

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COc1cccc(NC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3ncccc32)c1

MAR-TRE-b77b7921-65
0.232

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COc1cccc(C2(CNC(=O)c3cncnc3)CC2)c1

MAR-TRE-92684b97-14
0.231

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COc1cccc(CSc2nc3c(cc2C#N)CCCCC3)c1

MAR-TRE-14ce9fd6-93
0.230

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O=C1CN(C(=O)C[C@@H]2COCCN2)c2ccncc2N1

MAR-TRE-7f7bb9f0-41
0.229

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COc1cccc(C(C)S(=O)(=O)NC(=O)c2cncnc2)c1

MAR-TRE-92684b97-29
0.229

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COc1ccc(N(c2cc(F)c(N3CCN(C(=O)CCl)CC3)c(F)c2)c2ncccn2)cc1

NIM-UNI-310206f0-11
0.228

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COc1cccc(CC(Nc2cnccc2C)C(F)(F)F)c1

ALP-POS-95b75b4d-15
0.226

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COc1cccc(-n2cc(CN3CCN(C(C)=O)CC3)nn2)c1

JOH-UNK-14e6adc5-8
0.226

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COc1cccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

PEI-IMP-ca0b2813-3
0.225

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Cc1nc2c(c(=O)n1C)CN(C(=O)CCc1cccnc1)C2

MAR-TRE-c8530538-88
0.225

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COc1cccc(C(NC(=O)c2cncnc2)c2ccccn2)c1

MAR-TRE-92684b97-12
0.225

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COc1ccc2c(c1)C(C(=O)Nc1cnccc1-n1cccn1)CCC2

BAR-COM-0f94fc3d-43
0.225

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COc1cccc(C(O)CNC(=O)c2cncnc2)c1

MAR-TRE-66ac689e-98
0.223

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COc1cccc(-n2c(NC(=O)Cc3cccc(Cl)c3)cnc2C)c1

BEN-DND-1e24cf73-7
0.223

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COc1cccc(-c2cc(CC(=O)Nc3cccnc3)no2)c1

MAR-TRE-3e4e6814-79
0.223

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COc1cccc(C(c2cc(Cl)cc(Cl)c2)N2CCN(C(=O)CCl)CC2)c1

GIA-UNK-4de5abb1-2
0.222

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COc1ccc(CCc2ccnc(C(=O)N3CCSCC3)c2)cc1

WAR-XCH-bdd24732-3
0.222

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COc1cccc(C2(CNC(=O)c3cncnc3)CCCC2)c1

MAR-TRE-9d18ae8c-13
0.222

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COc1cccc(C(NC(=O)c2cncnc2)c2cccnc2)c1

MAR-TRE-4f781e27-20
0.222

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Cc1nc2c(c(=O)[nH]1)CCN(C(=O)CCc1cccnc1)C2

MAR-TRE-c8530538-64
0.221

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COc1cccc(NC(=O)CSc2nc(N)cc(N)n2)c1

MAR-TRE-f5c2d31c-97
0.221

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CNC[C@@H](C)C(=O)Nc1cccnc1-n1cncn1

MAR-TRE-9c797165-34
0.221

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COc1cccc(C(C(=O)O)C(=O)Nc2cccnc2)c1

MAR-TRE-2fd8122f-97
0.221

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COc1ccc(OC)c(CNC(=O)Cn2c(=O)c(=O)n(C)c3ncccc32)c1

MAR-TRE-9c797165-25
0.220

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CC(C)[C@@H](N)C(=O)NCC(=O)Nc1cccnc1-n1cccn1

MAR-TRE-67513f76-30
0.220

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COc1cccc(CNCC(=O)CN2C(=O)[C@@]3(Nc4ccccc4-c4nnnn43)c3ccccc32)c1

DAV-UNK-d94803a2-3
0.220

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COc1cc(CCC(=O)N2CCN(Cc3ccc(C)cc3)c3ncccc32)cc(OC)c1OC

MAR-TRE-04c86cea-75
0.220

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COc1cccc(N2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)c1

MAR-UCB-f313ec4d-5
0.219

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COc1cccc(N2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)c1

BEN-DND-7e92b6ca-12
0.219

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COCCNC(=O)N1CCN(Cc2ccccc2)c2ncccc21

MAR-TRE-3e4e6814-43
0.219

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COc1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

BRU-THA-92256091-19
0.217

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COc1cccc(NC(=O)c2cccc(NC(=O)CCC(=O)O)c2)c1

MAR-TRE-fd17a9b8-63
0.217

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CC(C(=O)N1CCN(C)CC1)c1c[nH]c2ncccc12

NIC-BIO-174c9b04-1
0.217

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COc1ccnc(NC(=O)Cc2ccc3ccccc3c2)c1

ALV-UNI-7ff1a6f9-47
0.217

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CCNC(COc1cccc(CN2CCN(C(=O)CCl)CC2)c1)OCC#N

MAK-UNK-af83ef51-20
0.217

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

MAT-POS-c79fcd02-1
0.217

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COCCn1cc(CC(=O)NCc2ccccc2)c2cccnc21

MAR-TRE-3159af1a-14
0.216

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Cc1ccnc2c1NC(=O)CN2C(=O)[C@@H]1CCN[C@@H](C)C1

MAR-TRE-7f7bb9f0-19
0.216

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COc1cccc(/C(F)=C/C2CCN(C(C)=O)CC2)c1

JON-UNI-bb9dc649-20
0.216

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COCCn1cc(CC(=O)NCc2cccc(C)c2)c2cccnc21

MAR-TRE-3159af1a-4
0.216

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COc1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-ced8ea4d-19
0.215

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COc1cc(NC(=O)Cc2c[nH]c3ncccc23)cc(OC)c1

MAR-TRE-3159af1a-33
0.215

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CC(C)CCNC(=O)[C@H]1CC(Cc2cccnc2)=C[C@H]1c1cccc(Cl)c1

DAR-DIA-43a5904b-14
0.215

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COc1cccc(-n2cc(CN3CCN(C(=O)CCl)CC3)nn2)c1

ANT-STE-dbb91f63-2
0.214

View
COc1ccc(CNC(=O)Cn2c(=O)c(=O)n(C)c3ncccc32)cc1

MAR-TRE-4b834d9a-39
0.214

View
COc1ccc(-n2nc(C)c3c2NC(=O)CSC32CCCCC2)cc1

CHR-GRO-51f79798-3
0.214

View
COc1cccc(C(NC(=O)c2cncnc2)c2nccn2C)c1

MAR-TRE-799db12b-19
0.214

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COc1cccc(C(CNC(=O)c2cncnc2)N2CCCC2)c1

MAR-TRE-a9136c7b-5
0.214

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CC(=O)N[C@@H](Cc1c[nH]c2ncccc12)C(=O)NCc1cccc(Cl)c1

NIC-BIO-3276ca7f-6
0.214

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CCc1cccc(NC(=O)Cc2cn(CCOC)c3ncccc23)c1

MAR-TRE-3159af1a-47
0.214

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COc1cc2c(cc1-c1nccn1CCc1cccc(F)c1)OCO2

MAT-POS-ea426761-70
0.214

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COc1cccc(C(NC(=O)c2cncnc2)C(=O)O)c1

MAR-TRE-66ac689e-93
0.214

View
COc1cc(CNC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)cc(OC)c1

MAR-TRE-7f7bb9f0-70
0.213

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Cc1cccc(NC(=O)CSc2ncccc2C#N)c1

MAR-TRE-14ce9fd6-43
0.213

View
COCCn1cc(CC(=O)NC(C)C)c2cccnc21

MAR-TRE-3159af1a-100
0.213

View
Cc1ccncc1NC(=O)Cc1cccc(OC2CC(=O)N2)c1

RAL-THA-901e9a10-7
0.212

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Cc1ccncc1NC(=O)Cc1cccc(OC2CC(=O)N2)c1

BRU-LEF-c49414a7-1
0.212

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Discussion: