Molecule Details

MAR-TRE-6a44bbf2-96 View Submission
CCOC(=O)c1c(-c2ccco2)csc1NC(=O)CCl
Molecular Properties
SMILES:
CCOC(=O)c1c(-c2ccco2)csc1NC(=O)CCl
MW: 313.02
Fraction sp3: 0.23
HBA: 5
HBD: 1
Rotatable Bonds: 5
TPSA: 68.54
cLogP: 3.36
Covalent Warhead: ✔️
Covalent Fragment: ✗
Source
Mcule: MCULE-6199502109
MolPort: MolPort-000-222-664

Ester

CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CCl

MAR-TRE-6a44bbf2-69
0.676

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O=C(CCl)N1N=C(c2ccco2)CC1c1cccs1

NIM-UNI-13494739-6
0.284

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Cc1c(C#N)c(NC(=O)CCl)n(Cc2ccco2)c1C

MAR-TRE-6a44bbf2-40
0.273

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O=C(CCl)Nc1ccsc1

SAD-SAT-6b5a89f0-10
0.261

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O=C(CCc1ccco1)NCC(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-82
0.250

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CCc1ccccc1NC(=O)CNC(=O)CCl

MAR-TRE-6a44bbf2-97
0.250

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CCOC(=O)c1c(C)n(S(C)(=O)=O)c2ccc(N(C(=O)c3ccco3)S(C)(=O)=O)cc12

LON-WEI-5e7d1b3e-8
0.248

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CCOC(=O)c1c(C)n(S(C)(=O)=O)c2ccc(N(C(=O)c3ccco3)S(C)(=O)=O)cc12

LON-WEI-4d77710c-8
0.248

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CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)Cc1csc(-c2ccccc2)n1

LON-WEI-4d77710c-24
0.243

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CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)Cc1csc(-c2ccccc2)n1

LON-WEI-5e7d1b3e-24
0.243

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CCOC(=O)c1sc(NC(=O)CSc2ccccn2)c(C#N)c1C

MAR-TRE-0fda4e82-38
0.240

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CCOC(=O)c1c(NC(=O)CC#N)sc2c1CCCCC2

MAR-TRE-1c920f6f-69
0.239

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CCOC(=O)c1sc(NC(=O)CSc2ncccn2)c(C#N)c1C

MAR-TRE-a3327163-34
0.237

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CCOc1cnc(-c2c(C)cc(F)nc2Cl)cc1-c1cc(Cl)cc(C(=O)Nc2ccco2)c1

BEN-VAN-5787f7d3-16
0.235

View
CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)CCl)c1

TAT-ENA-80bfd3e5-36
0.234

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CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)CCl)c1

MAT-POS-fa06b69f-5
0.234

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CCOC(=O)Cc1csc(Nc2cnc(CCl)[nH]2)n1

MAR-TRE-87acfbcc-65
0.234

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Cc1cnsc1NC(=O)Cc1cccc(Cl)c1

PET-UNK-158bee2a-3
0.233

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CCOC(=O)c1ccc(NC(=O)CC2SC(=O)N(c3ccccc3)C2=O)cc1

LON-WEI-4d77710c-74
0.232

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CCOC(=O)c1ccc(NC(=O)CC2SC(=O)N(c3ccccc3)C2=O)cc1

LON-WEI-5e7d1b3e-74
0.232

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COc1ccc(C2CC(c3ccco3)=NN2C(=O)CCl)cc1OC

JOH-MR_-42fa5481-9
0.232

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O=C(CCl)Nc1ccccc1

SAD-SAT-6b5a89f0-8
0.232

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O=C(CCl)N1N=C(c2ccco2)CC1c1cccc(Cl)c1

NIM-UNI-13494739-5
0.229

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CCOc1cnc(-c2c(C)ccnc2F)cc1-c1cc(Cl)cc(C(=O)Nc2ccco2)c1

BEN-VAN-5787f7d3-18
0.228

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CC(=O)Nc1c(C)ccnc1NC(=O)CCl

RAF-SAT-b3ff87a1-4
0.225

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O=C(COC(=O)c1ccco1)Nc1cccnc1Cl

MAR-TRE-9c797165-96
0.222

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CCCC(NC(=O)C(C)N)C(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-56
0.222

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CC(N)C(=O)NC(C)C(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-36
0.221

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CCOC(=O)c1c(N)c(C#N)cn1C

MAR-TRE-6c5ef77a-76
0.221

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Cc1ccncc1NC(=O)CCl

MAK-UNK-6ca90168-26
0.221

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C[C@H](NC(=O)CNC(=O)CCl)c1ccc(F)cc1

MAR-TRE-6a44bbf2-81
0.220

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CCOc1cnc(-c2cnc(Cl)cc2C)cc1-c1cc(Cl)cc(C(=O)Nc2ccco2)c1

BEN-VAN-5787f7d3-20
0.219

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CCC(C)C(NC(=O)Cc1c[nH]c2ccccc12)C(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-21
0.218

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CCOC(=O)c1c(C)oc(N)c1C#N

MAR-TRE-6c5ef77a-69
0.218

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CCOC(=O)c1c(NC(=O)CSc2nc(C)cc(-c3ccccc3)n2)sc2c1CCCC2

MAR-TRE-f5c2d31c-32
0.217

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COc1cccc2sc(NC(=O)CCl)nc12

AAR-POS-0daf6b7e-4
0.216

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

MAR-TRE-87acfbcc-95
0.216

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COC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1ccco1

MAR-TRE-e86a56b5-73
0.216

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COc1cccc(NC(=O)CN(C)C(=O)CCl)c1

MAR-TRE-6a44bbf2-76
0.216

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CCOc1cnc(-c2cnc(F)cc2C)cc1-c1cc(Cl)cc(C(=O)Nc2ccco2)c1

BEN-VAN-5787f7d3-17
0.216

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O=C(CCl)N1N=C(c2cccs2)CC1c1ccco1

NIM-UNI-13494739-10
0.215

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COc1c(NC(=O)Cc2cccc(Cl)c2Cl)c(C)nn1C

JAG-UCB-a3ef7265-8
0.215

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O=C(CN(Cc1ccco1)C(=O)CCl)Nc1ccccc1C(F)(F)F

TAT-ENA-80bfd3e5-28
0.214

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COc1cc(NC(=O)CCl)cc(OC)c1OC

MAR-TRE-6a44bbf2-88
0.213

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O=C(CCl)Nc1cccnc1

MAK-UNK-ca11b4f7-1
0.213

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Cc1ccc(S(=O)(=O)NC(=O)CCl)cc1

SAD-SAT-65574d3f-4
0.213

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Cc1ccc(S(=O)(=O)NC(=O)CCl)cc1

MAR-TRE-6a44bbf2-48
0.213

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CCOC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-32
0.212

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O=C(CCl)Nc1cc2c(cc1Br)OCCO2

MAR-TRE-6a44bbf2-51
0.212

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CCOc1cnc(-c2cnccc2C)cc1-c1cc(Cl)cc(C(=O)Nc2ccco2)c1

BEN-VAN-5787f7d3-14
0.212

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O=C(COCc1cc(-c2ccco2)on1)NC1CCCCC1

MAR-TRE-fd17a9b8-96
0.212

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CCOC(=O)c1ccc(NC(=O)Nc2cn(C)c(=O)c3ccccc23)cc1

LON-WEI-5e7d1b3e-12
0.212

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CCOC(=O)c1ccc(NC(=O)Nc2cn(C)c(=O)c3ccccc23)cc1

LON-WEI-4d77710c-12
0.212

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CCOc1cnc(-c2c(C)cc(Cl)nc2F)cc1-c1cc(Cl)cc(C(=O)Nc2ccco2)c1

BEN-VAN-5787f7d3-19
0.212

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Cc1occc1C(=O)Nc1nc(CC(=O)Nc2cccnc2)cs1

MAR-TRE-2fd8122f-26
0.212

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NC(=O)C1CC(c2ccnc(Cl)c2NC(=O)CCl)CC1c1ccsc1

NIR-THE-99f25457-4
0.212

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CCOC(=O)CC(=O)CNC(=O)c1conc1CCl

MAR-TRE-a78003aa-52
0.211

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Cc1ccnc(N)c1NC(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-18
0.211

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CCOC(=O)c1cccc(NC(=O)[C@@H]2CN(C(=O)CCl)CCN2S(=O)(=O)c2ccsc2)c1

DAN-MCD-0742953f-1
0.211

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O=C(CCl)NOCc1ccccc1

MAK-UNK-f983951f-13
0.211

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CCOc1cnc(-c2c(C)cc(F)nc2F)cc1-c1cc(Cl)cc(C(=O)Nc2ccco2)c1

BEN-VAN-5787f7d3-15
0.210

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COC(=O)CN(C(=O)CCc1ccco1)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-1
0.210

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CCOC(=O)C(Nc1cnc(CCl)[nH]1)C(=O)OCC

MAR-TRE-87acfbcc-13
0.210

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CCOC(=O)CC(=O)NC(=O)c1conc1CCl

MAR-TRE-a78003aa-28
0.209

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CCOC(=O)c1c(NC(=O)CSc2nc(C)c3c(n2)CCCC3)sc2c1CCCC2

MAR-TRE-f5c2d31c-71
0.209

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CCOc1cnc(-c2cnccc2C)cc1-c1cccc(C(=O)Nc2ccco2)c1

BEN-VAN-5787f7d3-13
0.209

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CN(C(=O)CCl)c1ccccc1

SAD-SAT-d8079f6f-8
0.208

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O=C(CCl)Nc1cccnc1Cl

AAR-POS-0daf6b7e-20
0.208

View
CCOC(OCC)C(=O)Nc1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-48
0.207

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CCOC(=O)c1csc(CC#N)n1

MAR-TRE-6c5ef77a-87
0.207

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CCOC(=O)c1c(NC(=O)c2cncnc2)sc(C(=O)N(C)C)c1CN1CCOCC1

MAR-TRE-c317dd82-10
0.207

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CCc1nc(C2C(F)C2F)ncc1NC(=O)CCl

YOI-UNK-97f54f0c-1
0.207

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CCOC(=O)c1c(COc2cc(Cl)cc(CC(=O)Nc3cnccc3C)c2)oc2ccccc12

CHO-MSK-6e55470f-17
0.207

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CCOC(=O)CNC(=O)CNC(=O)c1conc1CCl

MAR-TRE-a78003aa-14
0.207

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COc1ccccc1CCNC(=O)C(N)c1ccco1

MAR-LAB-ca4662a6-6
0.207

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NC(=O)C1CCCC1c1ccccc1CNC(=O)CCl

NIR-THE-99f25457-3
0.207

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Cc1cc(Cn2nnc3c(-c4ccco4)nc(N)nc32)ccc1N

LON-WEI-1908424e-14
0.206

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Cc1cc(Cn2nnc3c(-c4ccco4)nc(N)nc32)ccc1N

HAO-BIO-c9aafde3-9
0.206

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Cc1ccc(Cn2c(=O)n(CCNC(=O)c3ccco3)c3ncccc32)cc1

MAR-TRE-74c6519b-59
0.206

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CCOC(=O)Cc1csc(NC(=O)Nc2cn(CC(C)C)c(=O)c3ccccc23)n1

LON-WEI-4d77710c-29
0.205

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CN(C)C(=O)CNC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1csc(C(C)(C)C)n1

ALP-POS-780445ae-4
0.205

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CCOC(=O)Cc1csc(NC(=O)Nc2cn(CC(C)C)c(=O)c3ccccc23)n1

LON-WEI-5e7d1b3e-29
0.205

View
CCOC(=O)c1sc(C)c(C#N)c1N

MAR-TRE-0fda4e82-66
0.205

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CNS(=O)(=O)c1cc(NC(=O)CCl)ccc1C

MAR-TRE-6a44bbf2-93
0.205

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CCOC(=O)CCNC(=O)c1conc1CCl

MAR-TRE-a78003aa-18
0.205

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

MAR-TRE-36bf7dba-67
0.205

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N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-1
0.204

View
O=C(CCl)Nc1nc(=O)n(Cc2ccsc2)cc1-c1cccnc1

NIM-UNI-7ba87d62-4
0.204

View
CC(C)C(NC(=O)Cc1c[nH]c2ccccc12)C(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-26
0.204

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CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)CNc1nccs1

MAT-POS-b5746674-67
0.204

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Cc1cc(CN2CCN(C(=O)CCl)CC2)cc(Nc2ccc(NC(=O)CCl)cc2C#N)c1

MAK-UNK-849bee6c-24
0.204

View
O=C(CCl)NC1=CSCC1

SAD-SAT-6b5a89f0-1
0.203

View
O=C(CCl)NC(=O)OCc1ccccc1

MAK-UNK-f983951f-5
0.203

View
CS(=O)(=O)NCC1CC[C@H](C(N)=O)[C@@H]1c1ccsc1

ASH-UNK-40b46b30-2
0.202

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Cc1nnn(C)c1NC(=O)Cc1cccc(Cl)c1

EDJ-MED-49816e9b-5
0.202

View
CCOC(=O)CNC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-4
0.202

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Cc1ccc(C2=NN(C(=O)CCl)C(c3ccco3)C2)cc1

NIM-UNI-13494739-2
0.202

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Cc1ccc(C2=NN(C(=O)CCl)C(c3ccco3)C2)cc1

UNK-UNK-2ede4078-77
0.202

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CC(=O)c1c(OC(=O)c2ccco2)ccc2c(C)cc(=O)oc12

MAT-POS-ea426761-20
0.202

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

MAR-TRE-36bf7dba-54
0.202

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Mon, 06 Jul 2020 16:28:07 +0000