Molecule Details

MAR-TRE-6a44bbf2-51 View Submission
O=C(CCl)Nc1cc2c(cc1Br)OCCO2
Molecular Properties
SMILES:
O=C(CCl)Nc1cc2c(cc1Br)OCCO2
MW: 304.95
Fraction sp3: 0.3
HBA: 3
HBD: 1
Rotatable Bonds: 2
TPSA: 47.56
cLogP: 2.4
Covalent Warhead: ✔️
Covalent Fragment: ✗
Source
Mcule: MCULE-7948157312
MolPort: MolPort-002-471-290

Filter9_metal

aryl bromide

O=C(CCl)Nc1ccc2c(c1)OCCO2

MAR-TRE-6a44bbf2-74
0.446

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CC(=O)c1cc2c(cc1NC(=O)CCl)OCO2

MAR-TRE-6a44bbf2-60
0.383

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O=C(CCl)Nc1ccc2c(c1)OCCCO2

MAR-TRE-6a44bbf2-17
0.361

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O=C(CCl)NC1(c2ccc3c(c2)OCCO3)CCCC1

MAR-TRE-6a44bbf2-72
0.353

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CN(Cc1ccc2c(c1)OCCO2)C(=O)CCl

MAR-TRE-6a44bbf2-94
0.323

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O=C(CCl)NCC1(c2ccc3c(c2)OCCO3)CCCC1

MAR-TRE-6a44bbf2-6
0.319

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CCN(Cc1ccc2c(c1)OCCO2)C(=O)CCl

MAR-TRE-6a44bbf2-50
0.318

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O=C(CCl)N1CCN(Cc2ccc3c(c2)OCCO3)CC1

MAR-TRE-6a44bbf2-54
0.304

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O=C(CCl)NC1CCOc2ccc(Cl)cc21

IND-SYN-6c8299e8-6
0.304

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O=C(CCl)N1CCN(Cc2ccc3c(c2)OCCO3)CC1

MAK-UNK-7c9d1431-16
0.304

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O=C(Cc1cccc(Cl)c1)Nc1cncc2c1OCCO2

EDJ-MED-a364e151-2
0.299

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O=C(CCl)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl

AHN-SAT-de2502ba-16
0.296

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COC(=O)Cc1cc2c(cc1NC(=O)c1cncnc1)OCCO2

MAR-TRE-c317dd82-90
0.293

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Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CCl

AHN-SAT-de2502ba-9
0.292

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O=C(CCl)Nc1cccnc1Cl

AAR-POS-0daf6b7e-20
0.288

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CN(CC(=O)Nc1ccccc1Br)C(=O)CCl

MAT-POS-fa06b69f-8
0.288

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CN(CC(=O)Nc1ccccc1Br)C(=O)CCl

TAT-ENA-80bfd3e5-42
0.288

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N#CCC(=O)c1ccc2c(c1)OCCO2

MAR-TRE-a3327163-77
0.286

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O=C(CCl)NC1=CSCC1

SAD-SAT-6b5a89f0-1
0.286

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1

MAK-UNK-7c9d1431-1
0.284

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1

MAR-TRE-6a44bbf2-38
0.284

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Cc1ccncc1NC(=O)CCl

MAK-UNK-6ca90168-26
0.283

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O=C(CCl)Nc1ccccc1

SAD-SAT-6b5a89f0-8
0.283

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O=C(CCl)N(Cc1cccs1)c1ccc2c(c1)OCCO2

MAR-TRE-6a44bbf2-2
0.280

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

MAR-TRE-6a44bbf2-93
0.277

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O=C(CCl)Nc1ccsc1

SAD-SAT-6b5a89f0-10
0.273

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O=C(CCl)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl

AHN-SAT-de2502ba-19
0.271

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O=C(CCl)NCc1ccc2c(c1)OCO2

AAR-POS-d2a4d1df-31
0.269

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O=C(CCl)NC1CCOc2ccccc21

MAT-POS-162a9720-6
0.269

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O=C(Cc1cccc(Cl)c1)Nc1cncc2c1CCCO2

EDJ-MED-976da9a6-2
0.268

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O=C(CCl)Nc1ccc2c(c1)NC(=O)CO2

MAR-TRE-6a44bbf2-95
0.268

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CN(C1CCCCC1)S(=O)(=O)c1ccccc1NC(=O)CCl

MAR-TRE-6a44bbf2-11
0.267

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N#Cc1ccncc1NC(=O)CCl

MAK-UNK-6ca90168-29
0.266

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CN(C)CC(NC(=O)CCl)c1cccc(Cl)c1

DAV-CRI-3edb475e-5
0.265

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COC(=O)C1(O)CCOc2ccc(Cl)cc21

EDG-MED-21720aac-1
0.265

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O=C(CCl)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl

AHN-SAT-de2502ba-17
0.264

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O=C(CCl)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl

AHN-SAT-de2502ba-18
0.264

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N#CCc1nc(C2CO2)ncc1NC(=O)CCl

YOI-UNK-144e4c15-1
0.264

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O=C(CCl)Nc1cnc(C2CC2)nc1

YOI-UNK-4c10088f-1
0.262

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Nc1ccc(NC(=O)CC[S+]([O-])c2ccc3c(c2)OCCO3)cn1

MAR-TRE-d0525fbf-30
0.262

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O=C(CCl)Nc1ccc2c(c1)OC1(CCCC1)O2

MAR-TRE-6a44bbf2-84
0.261

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Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCl

AHN-SAT-de2502ba-10
0.260

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N#Cc1ncc(NC(=O)CCl)c(NC(=O)CCl)n1

MAK-UNK-72659d64-9
0.258

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C=CC(=O)Nc1cccc(-c2ccc3c(c2)OCCO3)n1

DAV-IMP-59dd6621-4
0.256

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

MAR-TRE-6a44bbf2-88
0.254

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N#Cc1nc(NC(=O)CCl)cc(NC(=O)CCl)n1

MAK-UNK-72659d64-10
0.254

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O=C(CCl)Nc1ccc2c(c1)OC1(CCCCC1)O2

MAR-TRE-6a44bbf2-35
0.254

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Cc1ccncc1NC(=O)Cc1cc(Cl)c2c(c1)OCCO2

BAR-COM-0f94fc3d-28
0.253

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CS(=O)(=O)N(CC(=O)Nc1cccnc1)c1ccc2c(c1)OCCO2

KEI-TRE-d5e2018a-65
0.250

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COC(=O)C1(CCC(=O)O)CCOc2ccc(Cl)cc21

EDG-MED-21720aac-12
0.247

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COC(=O)C1(CO)CCOc2ccc(Cl)cc21

EDG-MED-21720aac-5
0.247

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O=C(Cc1cccc(Cl)c1)Nc1cncc2cccc(Br)c12

MIC-UNK-51049f1a-6
0.244

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COC(=O)C1(CN)CCOc2ccc(Cl)cc21

EDG-MED-21720aac-8
0.243

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O=C(CCl)N1Cc2cc3c(cc2C1)OCO3

JOH-UNI-e19b918c-10
0.242

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O=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)Nc1cccnc1

KEI-TRE-d5e2018a-46
0.242

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C#CC(=O)N1CCOc2cncc(NC(=O)Cc3cccc(Cl)c3)c21

JOH-UNI-3fc3434e-4
0.242

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C#CC(=O)N1CCOc2cncc(NC(=O)Cc3cccc(Cl)c3)c21

JOH-UNI-ee5ed7c8-4
0.242

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O=C(Nc1cccnc1)C1(c2ccc3c(c2)OCCO3)CCCC1

MAR-TRE-f6f5f473-25
0.241

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O=C(Cc1cccc(Cl)c1)Nc1cncc2c1OCO2

EDJ-MED-a364e151-3
0.241

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O=C(CCl)Nc1cccc(S(=O)(=O)N2CCOCC2)c1

MAR-TRE-6a44bbf2-100
0.240

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O=C(CCl)Nc1cccc(S(=O)(=O)N2CCOCC2)c1

AHN-SAT-de2502ba-4
0.240

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O=C(NS(=O)(=O)c1cc2c(cc1Cl)OCCO2)c1cncnc1

MAR-TRE-c317dd82-100
0.240

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

YOI-UNK-97f54f0c-1
0.239

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

TAT-ENA-80bfd3e5-36
0.237

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

MAT-POS-fa06b69f-5
0.237

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O=C(COC(=O)C1=COCCO1)Nc1cccnc1Cl

MAR-TRE-7f7bb9f0-61
0.237

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Cc1ccc(NC(=O)CCl)cc1S(=O)(=O)N1CCOCC1

AHN-SAT-de2502ba-13
0.237

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COC(=O)C1(CCN)CCOc2ccc(Cl)cc21

EDG-MED-21720aac-9
0.237

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COC(=O)C1(CC(=O)O)CCOc2ccc(Cl)cc21

EDG-MED-21720aac-11
0.237

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Cc1ccc(NC(=O)CCl)cc1S(=O)(=O)N1CCOCC1

MAR-TRE-6a44bbf2-83
0.237

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COC(=O)C1(CCO)CCOc2ccc(Cl)cc21

EDG-MED-21720aac-6
0.237

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COC(=O)C1(N)CCOc2ccc(Cl)cc21

EDG-MED-21720aac-2
0.236

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N#CC(c1ncncc1NC(=O)CCl)C1CC1F

YOI-UNK-144e4c15-2
0.234

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C=CCC1(C(=O)OC)CCOc2ccc(Cl)cc21

EDG-MED-21720aac-4
0.234

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O=C(NS(=O)(=O)c1ccc2c(c1)OCCO2)c1cncnc1

MAR-TRE-799db12b-53
0.234

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CNCC(=O)NCC1CCOc2ccc(Cl)cc21

MAK-UNK-919546f0-7
0.234

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O=C(CCl)Nc1ccccc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-66ac689e-50
0.234

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O=C(CCl)Nc1cccnc1

MAK-UNK-ca11b4f7-1
0.233

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C[C](N)C(=O)N[C]1CCOc2ccc(Cl)cc21

MAK-UNK-f481d203-7
0.233

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COC(=O)C1(C=O)CCOc2ccc(Cl)cc21

EDG-MED-21720aac-3
0.233

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CC(=O)N(CCc1ccc(C(=O)N2CCSCC2)cc1NC(=O)CCl)c1cnccc1C

NIR-THE-ed286faa-1
0.232

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Cc1cc(C)nc(-n2nc(C)cc2NC(=O)CCl)n1

MAR-TRE-6a44bbf2-55
0.232

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COC(=O)C1(CCCN)CCOc2ccc(Cl)cc21

EDG-MED-21720aac-10
0.231

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O=C(NC1CN(S(=O)(=O)c2ccc3c(c2)OCCO3)C1)C1CCN(C(=O)CCl)CC1

MAK-UNK-69bf97dd-2
0.231

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Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC(=O)CCl

MAR-TRE-6a44bbf2-63
0.231

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O=C(Cc1cc(Cl)c2c(c1)OCCO2)Nc1cnccc1-c1ccccc1

BAR-COM-0f94fc3d-40
0.231

View
O=C(Nc1cnc(Br)c2ccccc12)[C@@H]1CCOc2ccc(Cl)cc21

ADA-UCB-dc2b944c-11
0.231

View
COC(=O)C1(CCCO)CCOc2ccc(Cl)cc21

EDG-MED-21720aac-7
0.231

View
O=C(CCl)NC(CO)c1cccc(Cl)c1

DAV-CRI-3edb475e-4
0.231

View
O=C(Nc1cn[nH]c1C1CC1)[C@@H]1CCOc2ccc(Cl)cc21

VLA-UCB-53bdeed6-3
0.230

View
C[C@@H](NC(=O)c1ccccc1NC(=O)CCl)c1ccccc1

MAR-TRE-6a44bbf2-57
0.230

View
N#Cc1ncc(NC(=O)CCl)cn1

MAK-UNK-72659d64-3
0.230

View
CNS(=O)(=O)CCOC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDJ-MED-00143744-2
0.229

View
O=C(O)CC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

JAG-UCB-706446eb-3
0.229

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O=C(O)CC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-971238d3-9
0.229

View
O=C(CCl)NC[C@@H]1COc2ccccc2O1

MAR-TRE-6a44bbf2-91
0.229

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1

MAR-TRE-6a44bbf2-36
0.228

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COc1ccc(NC(=O)CCl)cc1S(=O)(=O)N1CCOCC1

MAR-TRE-6a44bbf2-42
0.228

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1

MAK-UNK-7c9d1431-2
0.228

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Cc1ccc(N2CCOC2=O)cc1NC(=O)Cc1cnccc1Cl

BAR-COM-0f94fc3d-26
0.227

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Discussion:

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