Molecule Details

TAM-UNI-d1c3dd9f-20 View Submission
CC(=O)NCCc1cn(C)c2c(CN3CCN(C(=O)CCl)CC3)cccc12
piperazine-chloroacetamide Check Availability on Manifold
Molecular Properties
SMILES:
CC(=O)NCCc1cn(C)c2c(CN3CCN(C(=O)CCl)CC3)cccc12
MW: 390.915
Fraction sp3: 0.5
HBA: 4
HBD: 1
Rotatable Bonds: 6
TPSA: 57.58
cLogP: 1.7399
Covalent Warhead: ✔️
Covalent Fragment: ✔️

O=C(CCl)N1CCN(Cc2ccsc2)CC1

LON-WEI-8f408cad-7

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

AAR-POS-0daf6b7e-10

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Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1

AAR-POS-d2a4d1df-24

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O=C(CCl)N1Cc2ccccc2C(c2ccccc2)C1

AAR-POS-0daf6b7e-14

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CC(=O)NCCc1cn(C)c2cc(CN3CCN(C(=O)CCl)CC3)ccc12

TAM-UNI-d1c3dd9f-19
0.576

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CC(=O)NCCc1c[nH]c2c(CN3CCN(C(=O)CCl)CC3)cccc12

DUN-NEW-f8ce3686-24
0.558

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CC(=O)NCCc1cn(C)c2c(C(C)NC(=O)CCl)cccc12

TAM-UNI-d1c3dd9f-24
0.471

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O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1

AAR-POS-d2a4d1df-40
0.463

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O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1

MED-COV-4280ac29-31
0.463

View
CC(=O)NCCc1c[nH]c2c(CN3CCN(C(=O)CCl)CC3)cc(Cl)cc12

DAR-DIA-fb20be43-15
0.457

View
CC(=O)NCCc1c[nH]c2c(CN3CCN(C(=O)CCl)CC3)cc(F)cc12

STU-CHA-bc0a9883-1
0.457

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CC(=O)NCCc1c[nH]c2c(CN3CCN(C(=O)CCl)CC3)cc(F)cc12

NAU-LAT-f723e322-1
0.457

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CC(=O)NCCc1c[nH]c2c(CN3CCN(C(=O)CCl)CC3)cc(F)cc12

JOK-SYG-302da050-1
0.457

View
CC(=O)NCCc1c[nH]c2c(CN3CCN(C(=O)CCl)CC3)cc(F)cc12

DAR-DIA-fb20be43-11
0.457

View
COCCc1cc(CN2CCN(C(=O)CCl)CC2)c2[nH]cc(CCNC(C)=O)c2c1

JOK-SYG-b9f02a42-3
0.443

View
CNCc1cc(CN2CCN(C(=O)CCl)CC2)c2[nH]cc(CCNC(C)=O)c2c1

JOK-SYG-b9f02a42-1
0.442

View
COc1cc(CN2CCN(C(=O)CCl)CC2)c2[nH]cc(CCNC(C)=O)c2c1

DAR-DIA-fb20be43-14
0.442

View
Cc1ccccc1CN1CCN(C(=O)CCl)CC1

MAK-UNK-7c9d1431-20
0.442

View
CC(=O)NCCc1c[nH]c2c(CN3CCN(C(C)=O)CC3)cccc12

PAT-UNK-b2d83456-4
0.438

View
CNCCc1cc(CN2CCN(C(=O)CCl)CC2)c2[nH]cc(CCNC(C)=O)c2c1

JOK-SYG-b9f02a42-2
0.433

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CNC(=O)C(NCCNC(C)=O)c1cccc(CN2CCN(C(=O)CCl)CC2)c1

MAK-UNK-176ca439-2
0.415

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CNC(=O)Cc1c(C)cccc1CN1CCN(C(=O)CCl)CC1

STE-UNK-13e151dd-1
0.414

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CC(=O)NCCC1=CCc2c(CN3CCN(C(=O)CCl)CC3)cc(F)cc21

DAR-DIA-fb20be43-10
0.411

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C=CC(=O)N1CCN(Cc2cccc3c(CCNC(C)=O)c[nH]c23)CC1

JAN-GHE-6413aaf8-5
0.411

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Cc1ccccc1CN1CCCN(C(=O)CCl)CC1

TAT-ENA-80bfd3e5-20
0.410

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Cc1ccccc1CN1CCCN(C(=O)CCl)CC1

AAR-POS-d2a4d1df-41
0.410

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CC(=O)Nc1ccc(C#N)cc1CN1CCN(C(=O)CCl)CC1

TAM-UNI-d1c3dd9f-18
0.409

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O=C(CCl)N1CCN(Cc2cc(F)cc3ccccc23)CC1

DAR-DIA-fb20be43-2
0.407

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CCNc1ccccc1CN1CCN(C(=O)CCl)CC1

SEL-UNI-cd366922-6
0.405

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COCCc1ccc(Cl)cc1CN1CCN(C(=O)CCl)CC1

MED-COV-4280ac29-37
0.402

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COc1cc(CN2CCN(C(=O)CCl)CC2)c2c(c1)C(CCNC(C)=O)=CC2

DAR-DIA-fb20be43-13
0.402

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NS(=O)(=O)CCc1ccccc1CN1CCN(C(=O)CCl)CC1

MIH-UNI-e573136b-5
0.400

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CC(=O)N1CCCc2cccc(CN3CCN(C(=O)CCl)CC3)c2C1

TAM-UNI-d1c3dd9f-13
0.396

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COc1cc(CN2CCN(C(=O)CCl)CC2)c2ccccc2c1

DAR-DIA-fb20be43-7
0.389

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CC(=O)NCCC1C=Nc2c(CN3CCN(C(=O)CCl)CC3)cc(F)cc21

JOO-PER-d7ab4f65-1
0.388

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O=C(CCl)N1CCN(Cc2cc(Cl)cc3ccccc23)CC1

PAU-UNI-19862c28-1
0.386

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O=C(CCl)N1CCN(Cc2cc(Cl)cc3ccccc23)CC1

DAR-DIA-fb20be43-8
0.386

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NS(=O)(=O)c1ccc2cccc(CN3CCN(C(=O)CCl)CC3)c2c1

MIH-UNI-e573136b-4
0.385

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O=C(CCl)N1CCN(Cc2cc(O)ccc2O)CC1

NEH-REV-107bcf72-5
0.383

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CC(=O)NCCc1cccc(CN2CCN(C(C)=O)CC2)c1

WIL-LEE-23e8b574-3
0.376

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NS(=O)(=O)c1ccc2c(CN3CCN(C(=O)CCl)CC3)cccc2c1

DAR-DIA-fb20be43-9
0.376

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O=C(CCl)N1CCN(Cc2cc(Cl)cc3cc(Cl)ccc23)CC1

HYO-UNK-50298ba0-1
0.375

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CC(=O)NCCC1=CNc2cc(CN3CCN(C(=O)CCl)CC3)ccc2C1

SEL-UNI-cd366922-8
0.374

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NS(=O)(=O)CCNc1ncccc1CN1CCN(C(=O)CCl)CC1

STU-CHA-464c0256-1
0.372

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Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1

AAR-POS-d2a4d1df-24
0.370

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

WIL-LEE-23e8b574-2
0.370

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

NIR-THE-0d6461ce-3
0.370

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N#Cc1cc(CN2CCN(C(=O)CCl)CC2)c2ccccc2c1

DAR-DIA-fb20be43-6
0.370

View
CC(=O)NCCc1c[nH]c2c(C(c3ccccc3)N3CCN(C(=O)CCl)CC3)cccc12

MED-COV-4280ac29-21
0.369

View
O=C(CCl)N1CCN(Cc2ccccc2)CC1

DRR-IMP-38dce17f-3
0.368

View
O=C(CCl)N1CCN(Cc2ccccc2)CC1

MAK-UNK-7c9d1431-24
0.368

View
O=C(CCl)N1CCN(Cc2c(Cl)cccc2Cl)CC1

DRR-IMP-38dce17f-1
0.367

View
Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1CC(NC(=O)CS(N)(=O)=O)C(C)O

MAK-UNK-af83ef51-15
0.366

View
O=C(CCl)N1CCN(Cc2cccc(F)c2)CC1

DRR-IMP-38dce17f-2
0.366

View
COc1cc(C)c(CN2CCN(C(=O)CCl)CC2)cc1OC

SAD-SAT-65574d3f-10
0.365

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CC(=O)NCCc1c[nH]c2c(C(c3ccc(Br)s3)N3CCN(C(=O)CCl)CC3)cccc12

PAU-WEI-f734c343-1
0.364

View
O=C(CCl)N1CCN(Cc2scc3ccccc23)CC1

PAU-UNI-b2b6b158-1
0.364

View
CNC(=O)c1ccc(C#N)cc1CN1CCN(C(=O)CCl)CC1

TAM-UNI-d1c3dd9f-17
0.363

View
O=C(CCl)N1CCN(Cc2cccs2)CC1

LON-WEI-8f408cad-5
0.362

View
O=C(CCl)N1CCN(Cc2cscc2Cl)CC1

SAD-SAT-bc31ec01-1
0.362

View
O=C(CCl)N1CCN(Cc2cccs2)CC1

AAR-POS-0daf6b7e-17
0.362

View
Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1C(=O)N1CCC(O)CC1

MAK-UNK-e4a48a85-26
0.362

View
CC(=O)NCCc1c[nH]c2c(C(CCc3ccccc3)N3CCN(C(=O)CCl)CC3)cccc12

PAU-WEI-b9b69149-7
0.361

View
O=C(CCl)N1CCN(Cc2cc(Cl)ccc2CNC(=O)N2CCOCC2)CC1

STU-CHA-6cae54d3-1
0.361

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CCNc1ccc(C#N)cc1CN1CCN(C(=O)CCl)CC1

DAR-DIA-fb20be43-3
0.359

View
O=C(CCl)N1CCN(Cc2cccnc2)CC1

DRR-IMP-38dce17f-4
0.358

View
O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC1

AAR-POS-d2a4d1df-35
0.358

View
O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC1

MED-COV-4280ac29-15
0.358

View
O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC1

HYO-UNK-49a60884-1
0.358

View
O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC1

JOH-UNI-0e1753c1-3
0.358

View
CN(C)C(=O)c1ccc(CNS(C)(=O)=O)c(CN2CCN(C(=O)CCl)CC2)c1

TAM-UNI-d1c3dd9f-4
0.358

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O=C1NCCCc2cccc(CN3CCN(C(=O)CCl)CC3)c21

TAM-UNI-d1c3dd9f-15
0.358

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CNC(=O)c1cc2cccc(CN3CCN(C(=O)CCl)CC3)c2nc1N1CCN(C)CC1

BOG-INS-0b2b845a-1
0.356

View
CNC(=O)C(CCN1CCN(C(=O)CCl)CC1)Nc1ccccc1

MED-COV-dea4df70-1
0.356

View
CC(=O)NCCc1c[nH]c2c(C(CCc3ccc(C)cc3)N3CCN(C(=O)CCl)CC3)cccc12

PAU-WEI-b9b69149-8
0.355

View
CC(=O)NCCc1c[nH]c2c(CN3CCC(O)CC3)cccc12

DUN-NEW-f8ce3686-11
0.354

View
CC(=O)NCCc1c[nH]c2c(C(=O)N3CCN(C(=O)CCl)CC3)cc(F)cc12

NAU-LAT-81109c57-6
0.354

View
O=C(CCl)N1CCN(Cc2cc(Cl)ccc2CNS(=O)(=O)N2CCOCC2)CC1

STU-CHA-6d5cfe2b-1
0.354

View
CN(C)Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1

JOK-SYG-18591e8f-1
0.353

View
CNC(=O)c1cc2cccc(CN3CCN(C(=O)CCl)CC3)c2nc1N1CCOCC1

BOG-INS-bdba9cfb-1
0.352

View
CC(=O)NCCc1cn(CC(=O)N2CCOCC2)c2ccccc12

DUN-NEW-f8ce3686-13
0.351

View
CC(=O)NCCc1c[nH]c2c(CN3CCN(C(=O)C#N)CC3)cc(F)cc12

NAU-LAT-f723e322-2
0.350

View
CC(=O)NCCc1cn(CC(=O)Cc2cccnc2)c2c(CCNS(C)(=O)=O)cccc12

DUN-NEW-f8ce3686-5
0.349

View
CC(=O)NCCc1cn(C)c2ccc(F)cc12

SAN-PRS-3c4a6997-3
0.349

View
CC(=O)NCCc1c[nH]c2c(CCCC3CN(C(=O)CCl)CCN3C(C)=O)cccc12

HAN-NEW-5f56c3bc-4
0.349

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N#Cc1cnc(CCO)cc1CN1CCN(C(=O)CCl)CC1

MED-COV-4280ac29-35
0.348

View
O=C(NCCN1CCN(C(=O)CCl)CC1)c1cccc2ccccc12

STE-KUL-2e0d2e88-2
0.348

View
O=C1Cc2c(cccc2CN2CCN(C(=O)CCl)CC2)CCN1

TAM-UNI-d1c3dd9f-14
0.347

View
NS(=O)(=O)c1ccc2c(CN3CCN(C(=O)CCl)CC3)cc(F)cc2c1

DAR-DIA-fb20be43-12
0.347

View
CC(=O)NCCc1c[nH]c2c(CN3CCN(C(C)=O)CC3)cc(C#N)cc12

PAT-UNK-b2d83456-5
0.347

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CC(=O)NCCc1c[nH]c2c(CN3CCN(C(C)=O)CC3)cc(C#N)cc12

JOH-MSK-d60b0211-1
0.347

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O=C(CCl)N1CCN(Cc2ccc(Cl)cc2)CC1

MAK-UNK-7c9d1431-29
0.346

View
O=C(CCl)N1CCN(Cc2ccccn2)CC1

DRR-IMP-38dce17f-5
0.346

View
O=C(CCl)N1CCN(Cc2ccco2)CC1

MAK-UNK-7c9d1431-28
0.346

View
COc1cc(CN2CCN(C(=O)CCl)CC2)c([N+](=O)[O-])cc1OC

DRR-IMP-38dce17f-8
0.344

View
N#Cc1cnc(NCO)cc1CN1CCN(C(=O)CCl)CC1

DAV-CRI-d1e0885a-3
0.344

View
O=C(CCl)N1CCN(Cc2cc(Cl)cc3cnccc23)CC1

JOO-PER-58e158bd-1
0.344

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CCNc1cccc(C#N)c1CN1CCN(C(=O)CCl)CC1

MED-COV-4280ac29-24
0.344

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NC(=O)C1CCCN1c1ccccc1CN1CCN(C(=O)CCl)CC1

DUN-NEW-f8ce3686-2
0.344

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NC(=O)C1CCCN1c1ccccc1CN1CCN(C(=O)CCl)CC1

TAM-UNI-d1c3dd9f-9
0.344

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O=C1CN(C(=O)NCc2ccc(Cl)cc2CN2CCN(C(=O)CCl)CC2)CCN1

STU-CHA-5350f95a-1
0.343

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CC(=O)NCCc1c[nH]c2c(C(CCc3ccc(C(F)(F)F)cc3)N3CCN(C(=O)CCl)CC3)cccc12

PAU-WEI-b9b69149-9
0.342

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O=C(CCl)N1CCN(Cc2ccncc2)CC1

DRR-IMP-38dce17f-6
0.342

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Cc1ccc(CN2CCN(C(=O)CCl)CC2)o1

MAR-LAB-ca4662a6-2
0.341

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Discussion:

Contributor: Tamas Szommer, University of Oxford, TDI - Wed, 01 Apr 2020 11:06:45 +0000