Molecule Details

LON-WEI-1908424e-6 View Submission
COc1cc(OC)nc(O[C@H](C(=O)O)C(OC)(c2ccccc2)c2ccccc2)n1
Molecular Properties
SMILES:
COc1cc(OC)nc(O[C@H](C(=O)O)C(OC)(c2ccccc2)c2ccccc2)n1
MW: 410.15
Fraction sp3: 0.23
HBA: 7
HBD: 1
Rotatable Bonds: 9
TPSA: 100.0
cLogP: 2.92
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-6064208486
MolPort: MolPort-006-170-017

CC(C)(C)OC(=O)C(C)(NC(=O)c1cncnc1)c1ccccc1

MAR-TRE-66ac689e-70
0.244

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COc1cc(CNC(=O)c2cncnc2)c2ccccc2n1

MAR-TRE-4f781e27-83
0.241

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COc1cc(OC)nc(C#N)n1

AAR-RCN-748c104b-1
0.237

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COC(=O)CC(C)(NC(=O)c1cncnc1)c1cccc(F)c1

MAR-TRE-799db12b-75
0.230

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COC(=O)CC(C)(NC(=O)c1cncnc1)c1cccc(OC)c1

MAR-TRE-799db12b-90
0.227

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CC(C)N(C(=O)CCl)c1ccccc1

SAD-SAT-d8079f6f-10
0.227

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COc1ccc(C(CCC(=O)O)NC(=O)c2cncnc2)cc1

MAR-TRE-799db12b-50
0.226

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COc1ccccc1C(NC(=O)c1cncnc1)c1ccccc1

MAR-TRE-9d18ae8c-99
0.226

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COC(=O)C(C)(NC(=O)c1cncnc1)c1ccc(OC)cc1

MAR-TRE-799db12b-41
0.225

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O=C(O)C(C(=O)Oc1csc(CCl)n1)c1ccccc1

MAR-TRE-36bf7dba-30
0.225

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COC(=O)CCC(NC(=O)c1cncnc1)c1ccc(OC)cc1

MAR-TRE-799db12b-80
0.224

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COc1cc(Cl)ccc1C(NC(=O)c1cncnc1)c1ccccc1

MAR-TRE-92684b97-32
0.222

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COc1ccc2cc([C@H](C)C(=O)O)ccc2c1

EVA-UNK-a6bd3264-1
0.222

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

MAR-TRE-4f781e27-56
0.221

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

MAR-TRE-9d18ae8c-24
0.220

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C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)Nc1ccc(OC)cc1)c1ccccc1

RAL-MED-9a5eb9cb-3
0.219

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COc1cc(C(=O)NCC2CN(C(C)=O)CCO2)nc(OC)n1

MAR-TRE-dab8f6ea-23
0.217

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

MAR-TRE-66ac689e-93
0.217

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COC(=O)C(C)(NC(=O)c1cncnc1)c1ccc(Cl)c(Cl)c1

MAR-TRE-a9136c7b-81
0.217

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CNc1cncc(NC(=O)Nc2ccccc2)c1

SID-ELM-2583a2cd-6
0.216

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C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1ccc(OC)nc1)c1cccnc1

LON-WEI-adc59df6-37
0.216

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CC(C)(C)c1ccc(N(Cc2cccc(Cl)c2)C(=O)Cc2cn[nH]c2)cc1

JUL-TUD-06b2044f-43
0.215

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COc1ccc(N(C(=O)Nc2ccccc2)c2cccnc2)cc1

WIL-UNI-5578df48-5
0.214

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COc1cc(C)nc(CCNC(=O)c2cncnc2)n1

MAR-TRE-be9ff7d2-40
0.214

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COC(=O)c1cccc(C(NC(=O)c2cncnc2)C(=O)O)c1

MAR-TRE-8190bb11-10
0.214

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COc1ccc(C(C)(NC(=O)c2cncnc2)C(=O)O)cc1

MAR-TRE-66ac689e-23
0.212

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C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1ccc(OC)cc1)c1cccnc1

LON-WEI-d1c9908a-7
0.212

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CCN(C(=O)CCl)c1ccccc1

SAD-SAT-d8079f6f-7
0.212

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

MAR-TRE-2fd8122f-97
0.212

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CCOC(=O)/C(=C/c1cccc(OC)c1)C(=O)c1ccccc1

DAV-IMP-59dd6621-3
0.212

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COc1cc(CCCCNC(=O)c2cncnc2)cc(OC)c1O

MAR-TRE-4f781e27-58
0.212

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COC(=O)Nc1sc(C)nc1-c1ccccc1

AAR-POS-0daf6b7e-35
0.211

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CN(C)c1cncc(NC(=O)Nc2ccccc2)c1

SID-ELM-2583a2cd-7
0.211

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

JOH-UNI-c7afdb96-12
0.211

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O=C(O)C(Nc1cnc(CCl)[nH]1)c1ccccc1F

MAR-TRE-87acfbcc-19
0.210

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C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1cccc(C(=O)OC)c1)c1cccnc1

LON-WEI-adc59df6-24
0.210

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CC(C)c1nc(C#N)c(NNC(=O)CN(C)C(=O)OCc2ccccc2)o1

UNK-CYC-68f84b31-36
0.208

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COc1ccc(NC(=O)C[C@@H]2NC(=O)N(Cc3ccccc3)C2=O)cn1

MAR-TRE-3e4e6814-74
0.208

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COC(=O)CC(C)(NC(=O)c1cncnc1)c1ccncc1

MAR-TRE-e82e6c98-9
0.207

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COC(C)(C)c1cccc(NC(=O)Nc2cccnc2)c1

WIL-UNI-5578df48-22
0.207

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Cc1ccncc1NC(=O)CC(C)(C)c1ccccc1

BEN-DND-93268d01-13
0.207

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COc1cc(O)cc(OC)c1C[C@H](NC(=O)c1ccccc1)C(=O)O

MAR-TRE-e86a56b5-94
0.207

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COc1cc(CNC(=O)Cc2ncc[nH]2)c2ccccc2n1

BAR-COM-4e090d3a-22
0.207

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COc1cc(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2n1

MAT-POS-89e65850-3
0.206

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COc1cc(OC)[n+](C)c(C#N)n1

AAR-RCN-390aeb1f-1
0.206

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COc1ccc(CC(Nc2cncnc2)C(=O)O)cc1

MAR-TRE-85681e92-91
0.205

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COc1ccc(C(CCO)NC(=O)c2cncnc2)cc1

MAR-TRE-799db12b-47
0.205

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CC(NC(=O)c1cncnc1)(C(=O)O)c1cccc(F)c1

MAR-TRE-8190bb11-36
0.205

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CC(NC(=O)c1cncnc1)(C(=O)O)c1cccc(Br)c1

MAR-TRE-4f781e27-74
0.205

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C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1cccc(OC)c1)c1cccnc1

LON-WEI-adc59df6-12
0.204

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COc1ccc(NC(=O)CCN2CCN(CC(=O)N(C)C)CC2)cn1

MAR-TRE-67513f76-24
0.202

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C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC(C)(C)C)c1cncc(OC)c1

LON-WEI-adc59df6-58
0.202

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CN(C(=O)CCl)c1ccccc1

SAD-SAT-d8079f6f-8
0.200

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CC(C(=O)Nc1cncnc1)c1ccccc1

BEN-DND-93268d01-1
0.200

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COc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccccc2)cc1Cl

KEI-TRE-d5e2018a-59
0.200

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COc1ncc(NC(=O)Cc2cccc(Cl)c2)c2ccccc12

JIN-POS-6dc588a4-23
0.200

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Cc1cc(O)nc(SCC(=O)NC(c2ccccc2)c2ccccc2)n1

MAR-TRE-f5c2d31c-84
0.200

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COc1cccc2ncc(NC(=O)Cc3cccc(Cl)c3)n12

EDJ-MED-6e43a462-3
0.200

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C[C@@H](C(=O)Nc1cncnc1)c1ccccc1

BEN-DND-03406596-12
0.200

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CC(C(=O)O)N(C(=O)Cc1c[nH]c2ccccc12)c1cncnc1

MAR-TRE-85681e92-68
0.200

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C[C@H](C(=O)Nc1cncnc1)c1ccccc1

BEN-DND-03406596-11
0.200

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COc1ccc(C(NC(=O)c2cncnc2)C(=O)O)cc1F

MAR-TRE-799db12b-79
0.200

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O=C(O)C(Nc1cncnc1)C(O)c1ccccc1

MAR-TRE-85681e92-49
0.200

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CC(C(=O)Nc1cncnc1)c1ccccc1

BEN-DND-03406596-4
0.200

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CCC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)Nc1ccc(OC)cc1)c1cccnc1

RAL-MED-9a5eb9cb-1
0.198

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Cc1ccc(Cl)c(OC(C)C(=O)Nc2cnc3ccccc3c2)c1

UNK-UNK-2ede4078-37
0.198

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COc1ccc2[nH]cc(CCN(C(C)=O)c3cncnc3)c2c1

MAR-TRE-85681e92-12
0.198

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COC(=O)c1ccncc1NC(=O)Cc1cccc(C(F)(F)F)c1

JOH-UNI-61f30276-4
0.198

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COc1ccc(F)cc1C(NC(=O)c1cncnc1)C(=O)O

MAR-TRE-be9ff7d2-86
0.198

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CCC(C(=O)Nc1cccnc1)N(c1ccccc1)S(C)(=O)=O

KEI-TRE-d5e2018a-81
0.198

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COc1cc(C[C@@H](NC(=O)c2ccccc2)C(=O)O)ccc1O

MAR-TRE-e86a56b5-41
0.198

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CNc1cnc(F)c(NC(=O)Nc2ccccc2)c1

SID-ELM-b654bfa2-2
0.198

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CC(NC(=O)c1cncnc1)(C(=O)O)c1ccccc1Cl

MAR-TRE-8190bb11-62
0.198

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NC(=O)CN(C(=O)Nc1cnccn1)c1ccccc1

WJF-WAB-092bbb97-1
0.198

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COc1ccc(N(C)C(=O)c2ccccn2)cc1OC

JON-UNI-93996c9d-1
0.198

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COC(=O)C(C)(NC(=O)c1cncnc1)c1ccc(F)cc1

MAR-TRE-66ac689e-86
0.198

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NCC(CCC(N)C(=O)O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-34
0.198

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O=C(CCl)N(Cc1ccccc1Cl)c1ccccc1

MAR-LAB-ca4662a6-3
0.197

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COc1ccc2cc(NC(=O)[C@@H](C)n3cnc4ccccc4c3=O)cnc2c1

MAR-TRE-b77b7921-55
0.196

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C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)Nc1ccc(OC)cc1)c1cccnc1

LON-WEI-b8d98729-27
0.196

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C=CC(=O)N(c1ccc(C(C)(C)O)cc1)C(C(=O)Nc1ccc(OC)cc1)c1cccnc1

RIT-AID-af4ac3d4-1
0.196

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C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1ccccc1OC)c1cccnc1

LON-WEI-adc59df6-18
0.196

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COc1ccc(C2CC(c3ccccc3)=NN2C(=O)CCl)cc1OC

MED-COV-4280ac29-30
0.196

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COc1ccc(C(NC(=O)c2cncnc2)c2cccc(S(C)(=O)=O)c2)cc1

MAR-TRE-92684b97-1
0.196

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

KEI-TRE-d5e2018a-34
0.196

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COc1ccc(N(C(C)C(=O)Nc2cccnc2)S(C)(=O)=O)cc1OC

KEI-TRE-d5e2018a-80
0.196

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COc1ccc(N(C(=O)C(C)c2ccccc2)C2CCC(O)CC2)cc1

WAR-XCH-bdd24732-2
0.195

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O=C(O)C(CCN1C(=O)c2ccccc2C1=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-35
0.195

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

MAR-TRE-66ac689e-97
0.195

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COc1c(NC(=O)Nc2cccnc2)cc(C(C)(C)C)cc1C(C)(C)C

SAD-SAT-689b7d5a-8
0.195

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Cc1nc(C(NC(=O)c2cncnc2)c2ccccc2)no1

MAR-TRE-4f781e27-51
0.195

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COC(=O)C(Nc1cnc(CCl)[nH]1)c1ccccc1

MAR-TRE-87acfbcc-95
0.195

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CN(C)c1cnc(F)c(NC(=O)Nc2ccccc2)c1

SID-ELM-b654bfa2-3
0.195

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COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)Cc1ccccc1

MAR-TRE-e86a56b5-55
0.195

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COc1cc(Cl)nc(Nc2cc(Cl)cc(CC(=O)Nc3cncc4ccccc34)c2)n1

LON-WEI-9739a092-1
0.194

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C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)Nc1cccc(Br)c1)c1cccnc1

LON-WEI-adc59df6-5
0.194

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COc1ccc(N(C(=O)Nc2cccc(C(C)(C)C#N)c2)c2cccnc2)cc1

WIL-UNI-5578df48-39
0.194

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COc1cccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccccc2)c1

KEI-TRE-d5e2018a-64
0.194

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COc1ccc2[nH]cc(CCNC(=O)c3cncnc3)c2c1

MAR-TRE-be9ff7d2-73
0.194

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COc1ccncc1NC(=O)C(C)(C)c1cc(F)cc(C#N)c1

BAR-COM-0f94fc3d-45
0.194

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Discussion:

Contributor: London Lab, Weizmann Institute - Tue, 23 Jun 2020 04:53:57 +0000