Molecule Details

WAR-XCH-e55cba98-7 View Submission
Cn1cnc(C#CC2(NC3CCN(C(=O)CCl)CC3)CCCCC2)c1
Molecular Properties
SMILES:
Cn1cnc(C#CC2(NC3CCN(C(=O)CCl)CC3)CCCCC2)c1
MW: 362.905
Fraction sp3: 0.68
HBA: 4
HBD: 1
Rotatable Bonds: 3
TPSA: 50.16
cLogP: 2.2939
Covalent Warhead: ✔️
Covalent Fragment: ✗

triple bond

O=C(CC1CCCCC1)Nc1cccnc1

ALE-HEI-f28a35b5-9

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NS(=O)(=O)c1ccc(Br)cc1

AAR-POS-d2a4d1df-15

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O=C(CCl)N1CCC(NC2(C#CC3CCCCC3)CCCCC2)CC1

WAR-XCH-b0339bbe-7
0.532

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O=C(CCl)N1CCC(NC2(C#CC3CCCCN3)CCCCC2)CC1

WAR-XCH-e55cba98-6
0.512

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O=C(CCl)N1CCC(NC2(c3cccnc3)CCCCC2)CC1

WAR-XCH-79d12f6e-5
0.420

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Cc1ccncc1NC(=O)NC1(C#Cc2cn(C)cn2)CCCCC1

CHR-SOS-6c45c019-13
0.400

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Cc1ccncc1NC(=O)NC1(C#Cc2cn(C)cn2)CCCC1

CHR-SOS-6c45c019-14
0.365

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Cn1cnc(C#CC2(CC(=O)Nc3cccnc3)CCCCC2)c1

CHR-SOS-b301fc01-4
0.361

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Cc1ccncc1NC(=O)NC1(C#Cc2cn(C)cn2)CCC1

CHR-SOS-6c45c019-15
0.358

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Cn1cnc(C#CC2(NC(=O)Nc3cccnc3)CC2)c1

MAT-POS-13203bf4-1
0.355

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Cc1cc(C)nc(NC2CCN(C(=O)CCl)CC2)n1

GIA-UNK-a79af1bc-1
0.349

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Cc1ccncc1NC(=O)NC1(C#Cc2cn(C)cn2)CC1

CHR-SOS-6c45c019-16
0.337

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CN(c1ccc(C#N)cn1)C1CCN(C(=O)CCl)CC1

VIK-SYN-9a3d118a-8
0.326

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Cc1ccc(S(=O)(=O)NC2CCN(C(=O)CCl)CC2)cc1

WAR-XCH-79d12f6e-4
0.326

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O=C(NC1CCN(C(=O)CCl)CC1)c1ccccc1

AAR-POS-0daf6b7e-5
0.325

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Cc1ncc(C2(N3CCN(C(=O)CCl)CC3)CCCCC2)s1

WAR-XCH-79d12f6e-9
0.315

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CCNc1ncc(C#N)cc1NC1CCN(C(=O)CCl)CC1

NIR-THE-0d6461ce-7
0.312

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Cc1cc(Cl)cc(NC2CCN(C(=O)CCl)CC2)c1

NIR-THE-0d6461ce-9
0.307

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Cc1cccc(NC2CCN(C(=O)CCl)CC2)c1

NIR-THE-0d6461ce-1
0.307

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O=C(CCl)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-13
0.306

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Cc1ccc(NC(=O)C2CCN(C(=O)CCl)CC2)nc1

MAK-UNK-c97f7c8f-1
0.303

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

MAR-TRE-6a44bbf2-9
0.303

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CNC(=O)C1CCN(C(=O)CCl)CC1

MAK-UNK-750cfbcc-2
0.303

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CCc1ccc(NC(=O)C2CCN(C(=O)CCl)CC2)nc1

MAK-UNK-c97f7c8f-2
0.297

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CC1CCN(C(=O)CCl)CC1

SAD-SAT-d8079f6f-4
0.296

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Cc1ccnc(NC(=O)C2CCN(C(=O)CCl)CC2)c1

LON-WEI-120e5cf5-13
0.293

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O=C(CCl)N1CCC(C(=O)N2CCCCCC2)CC1

MAK-UNK-750cfbcc-5
0.291

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O=C(CCl)N1CCC(C(=O)N2CCCCC2)CC1

AAR-POS-0daf6b7e-9
0.291

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O=C(CCl)N1CCC(C(=O)N2CCCCC2)CC1

VIR-GIT-7b3d3065-2
0.291

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Cc1cccnc1NC(=O)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-21
0.290

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N#CC(c1ccsc1)C1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-22
0.289

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COc1ccc(NC(=O)C2CCN(C(=O)CCl)CC2)cn1

AAR-POS-5507155c-2
0.287

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COc1ccc(NC(=O)C2CCN(C(=O)CCl)CC2)cn1

AAR-POS-f650c5f2-4
0.287

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COc1ccc(NC(=O)C2CCN(C(=O)CCl)CC2)cn1

LON-WEI-120e5cf5-17
0.287

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COc1ccc(NC(=O)C2CCN(C(=O)CCl)CC2)cn1

LON-WEI-120e5cf5-1
0.287

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O=C(Nc1cccnc1)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-11
0.286

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N#CC1CCN(C(=O)CCl)CC1

MAK-UNK-6c8f5f75-1
0.284

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O=C(CCl)N1CCN(C2(c3cccnc3)CCCCC2)CC1

WAR-XCH-79d12f6e-8
0.283

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N#Cc1nc(N)ncc1S(=O)(=O)C1CCN(C(=O)CCl)CC1

SAD-SAT-89668ff1-9
0.278

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O=C(NC1CCCC(C2CCCCC2)C1)C1CCN(C(=O)CCl)CC1

MAK-UNK-3d7e3904-1
0.277

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Cn1cc(N2CCCC2C(N)=O)c(CN2CCN(C(=O)CCl)CC2)n1

TAM-UNI-d1c3dd9f-2
0.275

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CC(C)(CNC(=O)C1CCN(C(=O)CCl)CC1)c1coc(-c2ccccc2)n1

SAD-SAT-29425be4-4
0.274

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NS(=O)(=O)c1ccc2ccc(NC3CCN(C(=O)CCl)CC3)cc2c1

NIR-THE-0d6461ce-5
0.273

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CCNc1ncc(C#N)cc1CC1CCN(C(=O)CCl)CC1

NIR-THE-0d6461ce-6
0.273

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COCC(=O)N1CCC(NC(=O)c2cncnc2)CC1

MAR-TRE-e82e6c98-65
0.272

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O=C(CCl)N1CCCCC1

SAD-SAT-d8079f6f-3
0.271

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O=C(CCl)N1CCCCCC1

SAD-SAT-d8079f6f-5
0.271

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CC(=O)NCCc1c[nH]c2c(NC3CCN(C(=O)CCl)CC3)cc(F)cc12

NIR-THE-0d6461ce-3
0.271

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CS1=NC(CC(=O)N2CCN(C(=O)CCl)CC2)C=C1

SAD-SAT-1b030f84-4
0.271

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Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)NC3CCN(C(=O)CCl)CC3)cc2)c(C)c1

DAV-UNK-07f953a2-1
0.270

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O=C(CCl)N1CCN(C2(c3ccccc3)CCCCC2)CC1

WAR-XCH-79d12f6e-7
0.270

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O=C(CCl)N1CCC(N2CCN(C(=O)CCl)CC2)CC1

WAR-XCH-b0339bbe-18
0.269

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COc1cc(NC(=O)C2CCN(C(=O)CCl)CC2)cc(OC)c1OC

LON-WEI-120e5cf5-3
0.269

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O=C(CCl)N1CCCCCCC1

SAD-SAT-d8079f6f-6
0.268

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Cc1cc(Cl)cc(CC2CCN(C(=O)CCl)CC2)c1

NIR-THE-0d6461ce-8
0.267

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NC(=O)C1CCN(C(=O)CCl)CC1

MAK-UNK-750cfbcc-1
0.267

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O=C(Nc1ccccc1O)C1CCN(C(=O)CCl)CC1

AAR-POS-0daf6b7e-6
0.267

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O=C(Nc1ccccc1O)C1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-15
0.267

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CC(=O)c1ccc(NC(=O)C2CCN(C(=O)CCl)CC2)cc1

LON-WEI-120e5cf5-10
0.267

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O=C(CCl)N1CCC(C(=O)N2CCCC2)CC1

MAK-UNK-750cfbcc-3
0.266

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O=C(CCl)N1CCC(C(=O)N2CCCC2)CC1

MAR-TRE-6a44bbf2-79
0.266

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CC(C)COc1ccc(C(C)NC(=O)C2CCN(C(=O)CCl)CC2)cc1

SAD-SAT-29425be4-28
0.265

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

LON-WEI-120e5cf5-12
0.265

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CC(C)(C)c1ccc(S(=O)(=O)CCNC(=O)C2CCN(C(=O)CCl)CC2)cc1

SAD-SAT-29425be4-6
0.265

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CC1(C)CN(C(=O)C2CCN(C(=O)CCl)CC2)CC1N

YOI-UNK-15f562e8-2
0.264

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CC(=O)c1cccc(NC(=O)C2CCN(C(=O)CCl)CC2)c1

LON-WEI-120e5cf5-19
0.263

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CN1c2cc(S(N)(=O)=O)ccc2CCC1C(=O)N1CCN(C(=O)CCl)CC1

HAR-NEW-e34cb1ae-5
0.262

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O=C(Nc1ccccc1)C1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-86
0.261

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O=C(Nc1ccccc1)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-15
0.261

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O=C(Nc1ccccc1Br)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-16
0.261

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Cc1ccnc2[nH]c(CC3CCN(C(=O)CCl)CC3)nc12

WAR-XCH-b0339bbe-3
0.260

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CC(C)(C)OC(=O)C(C)(NC(=O)C1CCN(C(=O)CCl)CC1)c1ccccc1

SAD-SAT-29425be4-23
0.260

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CCc1ccc(CN(Cc2cccnc2)C(=O)C2CCN(C(=O)CCl)CC2)cc1

SAD-SAT-29425be4-27
0.260

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CCCN(CC)C(=O)C1CCN(C(=O)CCl)CC1

YOI-UNK-15f562e8-5
0.259

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O=C(CCl)N1CCC(C(=O)N2CCCO2)CC1

MAK-UNK-704ed37c-2
0.259

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CN(C(=O)C1CCN(C(=O)CCl)CC1)c1ccccc1

LON-WEI-120e5cf5-5
0.258

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O=C(Nc1ccc(Cl)cc1)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-20
0.258

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O=C(CCl)N1CCC(S(=O)(=O)C2=CC[SH]=C2)CC1

MAK-UNK-d4768348-6
0.258

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CCN(C(=O)C1CCN(C(=O)CCl)CC1)C(CF)c1ccccc1

YOI-UNK-12211982-6
0.258

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CCN(C(=O)C1CCN(C(=O)CCl)CC1)C(CF)c1ccccc1

YOI-UNK-a533afbc-6
0.258

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O=C(CCl)N1CCN(C(=O)N2CCCCCC2)CC1

MAK-UNK-704ed37c-13
0.256

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O=C(CCl)N1CCC(C(c2ccccc2)c2ccccc2)CC1

MAK-UNK-6ca90168-11
0.256

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N#Cc1cccc(CC2CCN(C(=O)CCl)CC2)c1

MAK-UNK-10dfa458-40
0.255

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Cc1cccc(C(C)(C)CNC(=O)C2CCN(C(=O)CCl)CC2)c1

SAD-SAT-29425be4-20
0.255

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CS(=O)(=O)N(CCc1ccccc1)CC1CCN(C(=O)CCl)CC1

DUN-NEW-f8ce3686-25
0.255

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C[C@@H](C(=O)Nc1cnccc1C#N)C1CCN(C(=O)CCl)CC1

SAD-SAT-89668ff1-3
0.255

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C=CCOc1ccc(CN(C(=O)C2CCN(C(=O)CCl)CC2)C(C)(C)C)cc1

SAD-SAT-29425be4-11
0.255

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O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1O)C1CCN(C(=O)CCl)CC1

MAK-UNK-69bf97dd-5
0.255

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CC(C)N(C)C(=O)C1CCN(C(=O)CCl)CC1

VIR-GIT-7b3d3065-3
0.253

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CC(C)N(C)C(=O)C1CCN(C(=O)CCl)CC1

AAR-POS-0daf6b7e-19
0.253

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O=C(CCl)N1CCN(S(=O)(=O)C2CCCCC2)CC1

DRR-IMP-11d47bff-1
0.253

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CC1CCCN(C(=O)C2CCN(C(=O)CCl)CC2)C1

MAK-UNK-750cfbcc-4
0.253

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C[C@H]1CCCN(C(=O)C2CCN(C(=O)CCl)CC2)C1

MAR-TRE-6a44bbf2-66
0.253

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Cc1cccc(CC2CCN(C(=O)CCl)CC2)c1

MAK-UNK-af83ef51-6
0.253

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CC(=O)Nc1ccc(C2CCN(C(=O)CCl)CO2)cc1

NIM-UNI-43fe0159-7
0.253

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O=C(CCl)N1CCN(C2(c3ccc(Br)s3)CCO2)CC1

JOH-UNI-27ac80fd-33
0.253

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Cc1nc(N(C)C(=O)C2CCN(C(=O)CCl)CC2)sc1C(=O)O

YOI-UNK-a533afbc-2
0.253

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Cc1nc(N(C)C(=O)C2CCN(C(=O)CCl)CC2)sc1C(=O)O

YOI-UNK-12211982-2
0.253

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CC(C)Cc1ccc(C(NC(=O)C2CCN(C(=O)CCl)CC2)C(C)C)cc1

SAD-SAT-29425be4-13
0.253

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Cc1cccc(C(N2CCCOCC2)N2CCN(C(=O)CCl)CC2)c1

MIH-UNI-e573136b-6
0.252

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O=C(Nc1ccccc1OCC1(c2ccccn2)CCCC1)C1CCN(C(=O)CCl)CC1

MAK-UNK-a7992eb3-9
0.252

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O=C(CCl)N1CCN(C(=O)c2cocn2)CC1

SAD-SAT-3a925b8b-4
0.250

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Discussion:

Contributor: Warren Thompson, XChem - Diamond Light Source - Thu, 09 Apr 2020 20:31:22 +0000