Molecule Details

MAR-TRE-6a44bbf2-44 View Submission
O=C(CCl)NCCc1cnn(-c2ccccc2)c1
Molecular Properties
SMILES:
O=C(CCl)NCCc1cnn(-c2ccccc2)c1
MW: 263.08
Fraction sp3: 0.23
HBA: 3
HBD: 1
Rotatable Bonds: 5
TPSA: 46.92
cLogP: 1.77
Covalent Warhead: ✔️
Covalent Fragment: ✗
Source
Mcule: MCULE-3083688726
MolPort: MolPort-016-633-456

O=C(CCl)NCc1cnn(-c2ccccc2)c1

MAR-TRE-6a44bbf2-70
0.655

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O=C(NCCc1c(F)cccc1F)NCc1cnn(-c2ccccc2)c1

AAR-UNI-c25c2f1e-49
0.461

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NC(=O)c1cccc(CNC(=O)NCc2cnn(-c3ccccc3)c2)c1

AAR-UNI-c25c2f1e-25
0.405

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NC(CC(=O)Nc1cccnc1)c1cnn(-c2ccccc2)c1

MAR-TRE-2fd8122f-47
0.358

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CC(=O)NCCc1ccccc1

ANT-DIA-b7f58f21-4
0.317

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O=C(COc1ccccc1)NCCc1ccccc1

ALE-UNK-fca05062-4
0.309

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N#Cc1cnc(SCC(=O)NCCc2ccccc2)nc1N

MAR-TRE-0fda4e82-1
0.298

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Cc1cccc(C)c1OCC(=O)NCCc1ccccc1

ALE-UNK-fca05062-3
0.297

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CC(NC(=O)Cn1nnnc1CN1CCCCCC1)c1cnn(-c2ccccc2)c1

MAT-POS-ea426761-78
0.295

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O=C(Nc1ccn(-c2ccccc2)n1)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-12
0.289

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1cnn(-c2ccccc2)c1

ALP-POS-95f71980-26
0.288

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O=C(CCl)Nc1ccccc1

SAD-SAT-6b5a89f0-8
0.288

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CC(C)CCNC(=O)c1nc(Cc2ccccc2)n(-c2ccccc2)n1

AAR-UNI-c25c2f1e-23
0.282

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Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)CCl

MAR-TRE-6a44bbf2-23
0.282

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Cc1ncc(NC(=O)Cc2cccc(Cl)c2)n1-c1ccccc1

BEN-DND-1e24cf73-3
0.277

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O=C(CCl)NOCc1ccccc1

MAK-UNK-f983951f-13
0.277

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O=C(CCl)Nc1nc(=O)n(Cc2ccccc2)cc1-c1cccnc1

MED-COV-4280ac29-28
0.276

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O=C(CC(O)O)NCCCc1ccccc1

NEL-UNI-1464a899-4
0.275

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O=CSCCNC(=O)CCNCCc1ccccc1

MAK-UNK-194150d3-8
0.273

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CC(=O)Nc1ccc(-n2cnc(C(=O)NCCc3ccccc3)c2)nc1

MAR-TRE-74c6519b-100
0.270

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O=C(CCl)NCc1ccccc1S(=O)(=O)N1CCCCC1

MAR-TRE-6a44bbf2-30
0.269

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O=C(CCl)NCc1ccccc1S(=O)(=O)N1CCCCC1

AHN-SAT-de2502ba-2
0.269

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O=C(CCl)CNC(=O)CC(=O)NCc1ccccc1

GIA-UNK-3f36037a-5
0.268

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O=C(Cc1cccc(Cl)c1)Nc1cncn1-c1ccccc1

BEN-DND-1e24cf73-1
0.265

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

MAK-UNK-f983951f-5
0.265

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O=C(Nc1ccn(-c2ccccc2)n1)C1CC2CC1CN2C(=O)CCl

MAK-UNK-5d2caa6f-22
0.264

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CCc1nc(SCC(=O)NCCc2ccccc2)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-24
0.264

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CC(=O)SCCNC(=O)CNCCc1ccccc1

MAK-UNK-194150d3-12
0.263

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O=C(CCl)Nc1cccnc1

MAK-UNK-ca11b4f7-1
0.262

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CC(=O)C(Cc1ccccc1)NC(=O)CCl

MAK-UNK-f983951f-22
0.261

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O=C(CCl)NCC(=O)C1CCCN1C(=O)c1ccccc1

GIA-UNK-d2defdc3-7
0.259

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O=C(Cn1c(=O)n(Cc2ccccc2)c(=O)c2ncccc21)NCCc1ccccc1

MAR-TRE-f6f5f473-7
0.258

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O=C(CCl)NNS(=O)(=O)c1ccccc1

SAD-SAT-65574d3f-3
0.258

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N#Cc1ccc(CNC(=O)CCl)cc1

MAK-UNK-f983951f-23
0.254

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O=C(CCl)NCc1cn(F)nn1

SAD-SAT-1b030f84-2
0.254

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O=C(Cc1ccccc1)Nc1cccnc1

SAN-PRS-52b81272-2
0.254

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COc1ccc(CCNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1

MAT-POS-b5746674-58
0.253

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O=C(NCCN1CCN(c2ccccc2)CC1)NCc1ccccn1

TRI-UNI-97428359-1
0.253

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O=C(CCl)c1cccc2c1n(-c1cccnc1)c(=O)n2-c1ccccc1

NIM-UNI-0ea3b7bf-4
0.253

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O=C(Cc1cccnc1)NCc1ccccc1

NAU-LAT-64f4b287-9
0.250

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CN(C)Cc1ccc(CNC(=O)CCl)cc1

MAK-UNK-f983951f-26
0.250

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NS(=O)(=O)c1ccc(CNC(=O)CCl)cc1

SAD-SAT-65574d3f-2
0.250

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NS(=O)(=O)c1ccc(CNC(=O)CCl)cc1

MAR-TRE-6a44bbf2-73
0.250

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O=C(Cc1ccc(Cl)c(Cl)c1)Nc1cncn1-c1ccccc1

BEN-DND-02317c5c-13
0.250

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CC(=O)NCCc1cccc(CC(=O)Nc2cccnc2)c1

CHA-MCP-85291e1d-1
0.250

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Cc1ccncc1NC(=O)CCl

MAK-UNK-6ca90168-26
0.250

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

CHA-MCP-85291e1d-7
0.250

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Cn1cc(CC(=O)Nc2cccnc2)cn1

DAR-DIA-842b4336-11
0.250

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O=C(Cn1c(=O)n(-c2ccccc2)c2ncccc21)NCc1ccccc1

MAR-TRE-f6f5f473-94
0.247

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O=C(Cc1cccc(Cl)c1)Nc1nncn1Cc1ccccc1

NAU-LAT-e1818702-9
0.247

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O=C(Cc1cccc(Cl)c1)Nc1nncn1-c1ccccc1

NAU-LAT-e1818702-8
0.247

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CCc1ccccc1NC(=O)CNC(=O)CCl

MAR-TRE-6a44bbf2-97
0.247

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N#Cc1ncc(CNC(=O)CCl)cn1

MAK-UNK-72659d64-2
0.246

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O=C(Cn1c(=O)n(-c2ccccc2)c2ncccc21)NCc1ccc(Cl)cc1

MAR-TRE-04c86cea-21
0.245

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O=C(CCl)CNc1cncc(CCNC(=O)c2cccc(Cl)c2)c1

NIM-UNI-6eebfcd4-2
0.244

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O=C(CCl)Nc1nc2c(S(=O)(=O)NCCc3ccccc3)cccc2s1

DUN-NEW-f8ce3686-23
0.244

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Cn1cc(C(=O)NCC(=O)NCc2ccc(-c3ccccc3)cc2)cn1

AAR-UNI-c25c2f1e-70
0.244

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O=C(NCc1cnn(C(=O)CCl)c1)c1cccnc1

MAK-UNK-10dfa458-35
0.244

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O=C(CCl)NCc1ccc(N2CCOCC2)nc1

MAR-TRE-6a44bbf2-67
0.244

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COCCNC(=O)Cn1c(=O)n(-c2ccccc2)c2ncccc21

MAR-TRE-3e4e6814-18
0.242

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Cc1ccncc1NC(=O)Cc1ccccc1

TRY-UNI-714a760b-5
0.240

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

MAR-TRE-b77b7921-25
0.240

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CC(=O)NCCc1ccc(CN2CCN(C(C)=O)CC2)cc1

WIL-LEE-23e8b574-2
0.240

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CC(C)Cn1cc(NC(=O)NC2=NN(c3ccccc3)CC2)c2ccccc2c1=O

MAT-POS-af71705c-2
0.240

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CC(CNc1cncc(CCNC(=O)Nc2ccccc2)c1)Nc1ccccc1

WES-WAB-2b40d25a-1
0.239

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CC(N)c1cn(-c2ccccc2)nn1

MAT-POS-162a9720-1
0.239

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CCC(=O)NCCc1cn(CCOC)c2ncccc12

MAR-TRE-3159af1a-98
0.239

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CC(=O)N(C(=O)N1CCN(c2ccccc2)CC1)c1cnccc1C

SEL-UNI-8426c22c-4
0.238

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O=C(CCc1ccccc1)NC1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-9
0.237

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O=C(NCCc1ccccc1)[C@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-1a622181-1
0.237

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O=C(NCCc1ccccc1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-9950a804-1
0.237

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Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)C[C@H]2C(=O)NCCc2ccccc2)cc1

DAN-MCD-34fd4f29-1
0.237

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COCCNC(=O)N1CCN(Cc2ccccc2)c2ncccc21

MAR-TRE-3e4e6814-43
0.237

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

GIA-UNK-3f36037a-4
0.236

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O=C(CCl)NCC(=O)Nc1ccc(F)c(F)c1

MAR-TRE-6a44bbf2-16
0.236

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Cc1cnn(CC(=O)Nc2cnccc2Cc2ccccc2)c1

RIT-AID-b8bd8251-1
0.236

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O=C(CNC(=O)Nc1ccccc1)NCc1ccc(Cn2cccn2)cc1

AAR-UNI-c25c2f1e-64
0.236

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Cn1cc(NC(=O)NCCc2ccc(Cl)cc2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-52
0.236

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Cn1cc(NC(=O)NCCc2ccc(Cl)cc2)c2ccccc2c1=O

MAT-POS-2492181e-1
0.236

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Cn1cc(NC(=O)NCCc2ccc(Cl)cc2)c2ccccc2c1=O

LON-WEI-4d77710c-52
0.236

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O=C(Cc1ccccc1)NCCN(O)c1c[nH]nc1CCl

MAR-TRE-423310b6-10
0.235

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Cc1cc2c(=O)n(CC(=O)NCCc3ccccc3)c3cccnc3n2n1

MAR-TRE-74c6519b-60
0.235

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O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1

LON-WEI-1908424e-1
0.235

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Cc1c(C)n(-c2ccccc2)c(=O)n(-c2cccnc2)c1=O

RAI-NOV-c18e0037-7
0.234

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COCCn1cc(CC(=O)NCc2ccccc2)c2cccnc21

MAR-TRE-3159af1a-14
0.233

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O=C(CCc1cnn[nH]1)NC(Cn1cccn1)c1ccccc1

BAR-COM-4e090d3a-30
0.233

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O=C(CCl)CN(C(=O)Nc1ccccc1)c1cncc(CCNC(=O)c2cccc(Cl)c2)c1

NIM-UNI-6eebfcd4-1
0.233

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N#C/C(C(=O)NCc1ccccc1)=C(/O)CCl

JOH-UNI-c7afdb96-15
0.233

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O=C(CCl)NCc1ccccc1S(=O)(=O)N1CCOCC1

MAR-TRE-6a44bbf2-20
0.232

View
O=C(CCl)NCc1ccccc1S(=O)(=O)N1CCOCC1

SAD-SAT-65574d3f-8
0.232

View
O=C(CCl)NCc1ccccc1S(=O)(=O)N1CCOCC1

AHN-SAT-de2502ba-12
0.232

View
O=C(Cn1c(=O)n(-c2ccccc2)c2ncccc21)NCc1ccc(F)cc1

MAR-TRE-04c86cea-52
0.232

View
Cc1ccc(CNC(=O)Cn2c(=O)n(-c3ccccc3)c3ncccc32)cc1

MAR-TRE-f6f5f473-34
0.232

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CN1CCN(C(=O)NCCc2ccncc2NC(=O)Cc2ccccc2)CC1

DAR-DIA-03336633-8
0.232

View
O=C(Cn1c(=O)n(-c2ccccc2)c2ncccc21)NCc1ccc(Br)cc1

MAR-TRE-f6f5f473-20
0.232

View
O=C(CSc1ncn(-c2ccccc2)n1)Nc1cccc2ccccc12

AAR-UNI-c25c2f1e-55
0.231

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)C1CCN(c2ccccc2)CC1

ALP-POS-b0bc6a46-28
0.230

View
O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)C1CCN(c2ccccc2)CC1

ALP-POS-02c6a514-47
0.230

View
O=C(Cn1c(=O)c(=O)n(Cc2ccccc2)c2ncccc21)NCCc1ccccc1Cl

MAR-TRE-04c86cea-55
0.230

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Cc1ccccc1NC(=O)CC1SC(=O)N(c2ccccc2)C1=O

LON-WEI-5e7d1b3e-75
0.230

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Discussion:

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