Molecule Details

MAK-UNK-af83ef51-28 View Submission
CCNc1ccc(Oc2nncc3cn(C)c(CN4CCN(C(=O)CCl)CC4)c23)cn1
piperazine-chloroacetamide Check Availability on Manifold
Molecular Properties
SMILES:
CCNc1ccc(Oc2nncc3cn(C)c(CN4CCN(C(=O)CCl)CC4)c23)cn1
MW: 443.939
Fraction sp3: 0.43
HBA: 8
HBD: 1
Rotatable Bonds: 7
TPSA: 88.41
cLogP: 2.4704
Covalent Warhead: ✔️
Covalent Fragment: ✔️

CC(=O)NCCc1c[nH]c2ccc(F)cc12

AAR-POS-d2a4d1df-2

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COC(=O)c1ccc(S(N)(=O)=O)cc1

MAT-POS-7dfc56d9-1

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OC1CCN(Cc2ccsc2)CC1

AAR-POS-d2a4d1df-7

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

AAR-POS-d2a4d1df-24

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CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5

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CN1CCCc2ccc(S(N)(=O)=O)cc21

AAR-POS-d2a4d1df-4

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CCNc1ccc(-c2ncn3c(CN4CCN(C(=O)CCl)CC4)c(C)cnc23)cn1

MAK-UNK-af83ef51-29
0.454

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CCNc1ccc(CNC(=O)CCCN2CCN(C(=O)CCl)CC2)cn1

MAK-UNK-af83ef51-31
0.441

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CCNc1ccc(NCc2cnc(C)c(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-af83ef51-27
0.417

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CCNc1ncc(OC)cc1CN1CCN(C(=O)CCl)CC1

DAR-DIA-fb20be43-5
0.386

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CCNc1ccc(C2OC(O)C(NCN3CCN(C(=O)CCl)CC3)C(O)C2O)cn1

MAK-UNK-af83ef51-30
0.366

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CCNc1cc(CN2CCN(C(=O)CCl)CC2)c(C#N)cn1

DAV-CRI-d1e0885a-2
0.365

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CCNc1ncc(C#N)cc1CN1CCN(C(=O)CCl)CC1

BRU-LEF-ae0885ba-1
0.353

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CCNc1ncc(C#N)cc1CN1CCN(C(=O)CCl)CC1

DAR-DIA-fb20be43-4
0.353

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CCNc1ncc(C#N)cc1CN1CCN(C(=O)CCl)CC1

PAU-UNI-52c0427f-1
0.353

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CCNc1ncc(F)cc1CN1CCN(C(=O)CCl)CC1

DAR-DIA-fb20be43-1
0.350

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CCNc1cc(Nc2cc(C)cc(CN3CCN(C(=O)CCl)CC3)c2)cc(C#N)n1

MAK-UNK-849bee6c-21
0.348

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CCNc1ccc(Nc2cc(C)cc(CN3CCN(C(=O)CCl)CC3)c2)c(C#N)n1

MAK-UNK-849bee6c-20
0.336

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COc1ccc(-n2cc(CN3CCN(C(=O)CCl)CC3)nn2)cc1

ANT-STE-dbb91f63-1
0.333

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CCNc1cc(Nc2cc(C)cc(CN3CCN(C(=O)CCl)CC3)c2)nc(C#N)n1

MAK-UNK-849bee6c-22
0.333

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

MAK-UNK-7c9d1431-29
0.333

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CCNc1ccccc1CN1CCN(C(=O)CCl)CC1

SEL-UNI-cd366922-6
0.330

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O=C(CCl)N1CCN(Cc2cccnc2)CC1

DRR-IMP-38dce17f-4
0.330

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O=C(CCl)N1CCN(Cc2ccncc2)CC1

DRR-IMP-38dce17f-6
0.330

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CNS(=O)(=O)c1ccc2ccc(CN3CCN(C(=O)CCl)CC3)cc2c1

TAM-UNI-d1c3dd9f-6
0.327

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CCNc1scc(C#N)c1CN1CCN(C(=O)CCl)CC1

DAV-CRI-d1e0885a-4
0.327

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NS(=O)(=O)c1ccc2cc(CN3CCN(C(=O)CCl)CC3)ccc2c1

SEL-UNI-cd366922-7
0.327

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

MAK-UNK-c97f7c8f-2
0.327

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CCNc1cnc(C#N)nc1Nc1cc(C)cc(CN2CCN(C(=O)CCl)CC2)c1

MAK-UNK-849bee6c-23
0.325

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N#Cc1ncc(Oc2cccc(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-849bee6c-12
0.324

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N#Cc1nccc(Oc2cccc(CN3CCN(C(=O)CCl)CC3)c2)n1

MAK-UNK-849bee6c-13
0.322

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Cc1cc(CN2CCN(C(=O)CCl)CC2)cc(Nc2ccnc(C#N)n2)c1

MAK-UNK-849bee6c-2
0.322

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

MED-COV-4280ac29-24
0.321

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

TAM-UNI-d1c3dd9f-19
0.319

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COc1cccc(-n2cc(CN3CCN(C(=O)CCl)CC3)nn2)c1

ANT-STE-dbb91f63-2
0.318

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

TAM-UNI-d1c3dd9f-2
0.315

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Cc1cc(Cl)cc(CN2CCN(C(=O)CCl)CC2)c1

SAD-SAT-581007d4-2
0.312

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Cc1cc(CN2CCN(C(=O)CCl)CC2)cc(Nc2nc(C#N)ncc2NC(=O)CCl)c1

MAK-UNK-849bee6c-26
0.311

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O=C(CCl)N1CCN(Cc2ncc(Cc3ccccc3)s2)CC1

MED-COV-4280ac29-8
0.311

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O=C(CCl)N1CCN(Cc2cnc(Cc3ccccc3)s2)CC1

MED-COV-4280ac29-25
0.311

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N#Cc1nccc(Nc2cccc(CN3CCN(C(=O)CCl)CC3)c2)n1

MAK-UNK-849bee6c-3
0.310

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Cc1cc(CN2CCN(C(=O)CCl)CC2)ccc1NCCNCN1CCC(O)CC1

MAK-UNK-e4a48a85-18
0.310

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COc1ccc(CN2CCN(C(=O)CCl)CC2)cc1F

SAD-SAT-5b1897b2-5
0.310

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Cc1nc(CN2CCN(C(=O)CCl)CC2)cs1

SAD-SAT-5b1897b2-2
0.309

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

DAV-CRI-d1e0885a-3
0.308

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

DAR-DIA-fb20be43-3
0.308

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N#Cc1ccc(NCCOc2nc(NCN3CCN(C(=O)CCl)CC3)ccc2C#N)nc1

MAK-UNK-af83ef51-32
0.308

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O=C(CCl)N1CCN(Cc2ccccc2)CC1

MAK-UNK-7c9d1431-24
0.308

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

DRR-IMP-38dce17f-3
0.308

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Cc1cc(CN2CCN(C(=O)CCl)CC2)cc(S(N)(=O)=O)c1

SAD-SAT-581007d4-4
0.307

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CN(c1cnc(C#N)nc1)c1cccc(CN2CCN(C(=O)CCl)CC2)c1

MAK-UNK-849bee6c-14
0.306

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O=C(CCl)N1CCN(Cc2ncc(Cc3ccsc3)s2)CC1

MAK-UNK-e4a48a85-20
0.306

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N#Cc1ccc(CN2CCN(C(=O)CCl)CC2)cc1

DRR-IMP-38dce17f-7
0.305

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O=C(CCl)N1CCN(Cc2ccccn2)CC1

DRR-IMP-38dce17f-5
0.305

View
N#Cc1ccc(CN2CCN(C(=O)CCl)CC2)cc1

MAK-UNK-6ca90168-14
0.305

View
CCNc1ccc(Nc2cc(C)cc(CN3CCN(C(=O)CCl)CC3)c2)c(C#N)c1

MAK-UNK-af83ef51-22
0.305

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CC1OC(CN2CCN(C(=O)CCl)CC2)C(O)C1OCCCNc1ccc(C#N)cn1

MAK-UNK-af83ef51-25
0.304

View
O=C(CCl)N1CCN(Cc2cnc(-c3ccccc3)nc2)CC1

MAK-UNK-af83ef51-1
0.304

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CC1CC(CN2CCN(C(=O)CCl)CC2)CC(NCCNc2ccc(C#N)cn2)C1

MAK-UNK-af83ef51-23
0.303

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COC1CN(C(=O)CCNc2ccc(C#N)cn2)CC1CN1CCN(C(=O)CCl)CC1

MAK-UNK-af83ef51-26
0.303

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CC1CC(CNCNc2ccc(C#N)cn2)CC(CN2CCN(C(=O)CCl)CC2)C1

MAK-UNK-af83ef51-24
0.303

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O=C(CCl)N1CCN(Cc2cnc(Cc3ccsc3)s2)CC1

MAK-UNK-e4a48a85-21
0.303

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C=Cc1cc(NCC)ccc1Nc1cc(C)cc(CN2CCN(C(=O)CCl)CC2)c1

MAK-UNK-10dfa458-19
0.303

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CCNC(COc1cccc(CN2CCN(C(=O)CCl)CC2)c1)OCC#N

MAK-UNK-af83ef51-20
0.303

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

MAR-LAB-ca4662a6-2
0.302

View
O=C(CCl)N1CCN(Cc2cc(Cl)cc(Cl)c2)CC1

PAU-UNI-8cdd41c7-1
0.301

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NS(=O)(=O)c1cccc(-n2cc(CN3CCN(C(=O)CCl)CC3)nn2)c1

NIM-UNI-bb610069-3
0.301

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NS(=O)(=O)c1cccc(-n2cc(CN3CCN(C(=O)CCl)CC3)nn2)c1

NIM-UNI-594fbbb6-3
0.301

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N#Cc1ncc(Nc2cccc(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-849bee6c-4
0.301

View
COc1ccccc1-n1cc(CN2CCN(C(=O)CCl)CC2)nn1

ANT-STE-dbb91f63-3
0.300

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

MAK-UNK-e4a48a85-26
0.300

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COc1cnc(CNC(=O)N2CCOCC2)c(CN2CCN(C(=O)CCl)CC2)c1

DAR-DIA-fb20be43-18
0.299

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

AAR-POS-d2a4d1df-24
0.299

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Cc1ccccc1CN1CCN(C(=O)CCl)CC1

MAK-UNK-7c9d1431-20
0.299

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O=C(CCl)N1CCN(Cc2ccc(CS(=O)(=O)F)cc2)CC1

JIA-UNI-93b03cae-1
0.299

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N#Cc1nccc(-c2cccc(CN3CCN(C(=O)CCl)CC3)c2)n1

MAK-UNK-849bee6c-6
0.298

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

PAU-UNI-b2b6b158-1
0.298

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

MAR-TRE-6a44bbf2-54
0.297

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

MAK-UNK-7c9d1431-16
0.297

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

DAR-DIA-fb20be43-7
0.296

View
O=C(CCl)N1CCN(Cc2cn(Cc3ccccc3)nn2)CC1

STE-KUL-2e0d2e88-7
0.295

View
O=C(CCl)N1CCN(Cc2ccsc2)CC1

MAK-UNK-212f693e-8
0.295

View
O=C(CCl)N1CCN(Cc2ccsc2)CC1

LON-WEI-8f408cad-7
0.295

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

DRR-IMP-38dce17f-1
0.295

View
O=C(CCl)N1CCN(Cc2ccsc2)CC1

AAR-POS-0daf6b7e-13
0.295

View
COCc1cc(Cl)cc(CN2CCN(C(=O)CCl)CC2)c1

MED-COV-4280ac29-33
0.294

View
NS(=O)(=O)c1cc(Cl)cc(CN2CCN(C(=O)CCl)CC2)c1

SAD-SAT-581007d4-3
0.294

View
O=C(CCl)N1CCN(Cc2ccncc2Nc2cc3c(s2)CCCC3)CC1

WAR-XCH-bdd24732-26
0.294

View
CC(=O)Nc1scc(C#N)c1CN1CCN(C(=O)CCl)CC1

DAV-CRI-d1e0885a-6
0.292

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

SAD-SAT-bc31ec01-1
0.292

View
N#Cc1ncc(CCc2cccc(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-849bee6c-9
0.291

View
Cc1ccc(CN2CCCN(C(=O)CCl)CC2)cc1

MAK-UNK-7c9d1431-21
0.290

View
CCNc1ccc(Nc2cc(C#N)cc(CN3CCN(C(=O)CCl)CC3)c2)c(C#N)c1

MAK-UNK-10dfa458-44
0.289

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

AAR-POS-d2a4d1df-35
0.289

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

JOH-UNI-0e1753c1-3
0.289

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

MED-COV-4280ac29-15
0.289

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

HYO-UNK-49a60884-1
0.289

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Nc1nc(CN2CCN(C(=O)CCl)CC2)ncc1Cc1ccccc1

MED-COV-4280ac29-19
0.288

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CCNC1CC(Oc2cccc(CN3CCN(C(=O)CCl)CC3)c2)CCC1OC#N

MAK-UNK-af83ef51-19
0.288

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

JOK-SYG-18591e8f-1
0.287

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COCCc1cc(Br)sc1CN1CCN(C(=O)CCl)CC1

JOH-UNI-27ac80fd-39
0.287

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CNc1nc(CN2CCN(C(=O)CCl)CC2)ncc1-c1ccsc1

MAK-UNK-e4a48a85-23
0.287

View
O=C(CCl)N1CCN(Cc2ccc3c(c2)CCO3)CC1

MAK-UNK-7c9d1431-18
0.286

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Cc1cc(CN2CCN(C(=O)CCl)CC2)cc(NCC(C)c2ccc(S(N)(=O)=O)cc2)c1

MAK-UNK-af83ef51-17
0.286

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O=C(CCl)N1CCN(Cc2cc(O)cc(Cl)c2)CC1

MAT-POS-2db6411e-2
0.286

View
O=C(CCl)N1CCN(Cc2cc(O)cc(Cl)c2)CC1

SAD-SAT-581007d4-7
0.286

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Discussion:

Contributor: Maksym Voznyy - Wed, 01 Apr 2020 00:36:30 +0000