Molecule Details

MAK-UNK-af83ef51-26 View Submission
COC1CN(C(=O)CCNc2ccc(C#N)cn2)CC1CN1CCN(C(=O)CCl)CC1
piperazine-chloroacetamide Check Availability on Manifold
Molecular Properties
SMILES:
COC1CN(C(=O)CCNc2ccc(C#N)cn2)CC1CN1CCN(C(=O)CCl)CC1
MW: 448.955
Fraction sp3: 0.62
HBA: 7
HBD: 1
Rotatable Bonds: 8
TPSA: 101.8
cLogP: 0.611680000000002
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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CC1CC(CN2CCN(C(=O)CCl)CC2)CC(NCCNc2ccc(C#N)cn2)C1

MAK-UNK-af83ef51-23
0.500

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

MAK-UNK-af83ef51-25
0.495

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

MAK-UNK-af83ef51-24
0.472

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

MAK-UNK-af83ef51-32
0.467

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

DAR-DIA-fb20be43-4
0.378

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

BRU-LEF-ae0885ba-1
0.378

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

PAU-UNI-52c0427f-1
0.378

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

TAM-UNI-d1c3dd9f-17
0.360

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

MAK-UNK-6ca90168-14
0.360

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

DRR-IMP-38dce17f-7
0.360

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

VIK-SYN-9a3d118a-8
0.351

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

NIR-THE-0d6461ce-7
0.350

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CC1CCC(OCc2ccsc2)C(CN2CCN(C(=O)CCl)CC2)C1

MAK-UNK-e4a48a85-24
0.343

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

DAV-CRI-d1e0885a-2
0.337

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C=CC(=O)N1C[C@H]2CN(S(=O)(=O)c3c(F)cccc3OCCCNc3ccc(C#N)cn3)C[C@H]2C1

JAN-GHE-bf40f168-3
0.333

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

DAR-DIA-fb20be43-3
0.330

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

DAV-CRI-d1e0885a-3
0.330

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

MAK-UNK-849bee6c-14
0.327

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CCNc1ncc(C#N)cc1C(c1ccc(Br)s1)N1CCN(C(=O)CCl)CC1

PAU-WEI-f734c343-3
0.325

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

DAV-CRI-d1e0885a-4
0.324

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C=CC(=O)N1CCN(S(=O)(=O)c2c(F)cccc2OCCCNc2ccc(C#N)cn2)CC1

JAN-GHE-bf40f168-1
0.322

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

MAK-UNK-af83ef51-31
0.321

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

TAM-UNI-d1c3dd9f-18
0.320

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C=CC(=O)N1CC(NS(=O)(=O)c2c(F)cccc2OCCCNc2ccc(C#N)cn2)C1

JAN-GHE-bf40f168-8
0.320

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

MAT-POS-ee51dedd-1
0.320

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N#Cc1ccsc1CN1CCN(C(=O)CCl)CC1

DAV-CRI-d1e0885a-1
0.320

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

DAR-DIA-fb20be43-5
0.317

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

MAK-UNK-af83ef51-27
0.316

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

MAK-UNK-af83ef51-30
0.316

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C=CC(=O)NC1CN(S(=O)(=O)c2c(F)cccc2OCCCNc2ccc(C#N)cn2)C1

JAN-GHE-bf40f168-7
0.315

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

NIR-THE-0d6461ce-6
0.311

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CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5
0.310

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

MAK-UNK-849bee6c-12
0.309

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N#Cc1cnc(CNC(=O)N2CCOCC2)c(CN2CCN(C(=O)CCl)CC2)c1

DAR-DIA-fb20be43-17
0.307

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

MAK-UNK-af83ef51-29
0.305

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N#Cc1ccc(-c2cc(CN3CCN(C(=O)CCl)CC3)cc3cnccc23)cc1

FAB-UNK-7ad5ab26-2
0.304

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CCNc1ccc(Oc2nncc3cn(C)c(CN4CCN(C(=O)CCl)CC4)c23)cn1

MAK-UNK-af83ef51-28
0.303

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

MAK-UNK-c97f7c8f-1
0.303

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COc1ccc([C@@H](C#N)N2CCN(C(=O)CCl)CC2)cc1

MAR-TRE-6a44bbf2-77
0.302

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N#Cc1ccc(C2=NCc3[nH]cnc3C(N3CCN(C(=O)CCl)CC3)C2)cc1

FAB-UNK-2931f40a-1
0.302

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N#Cc1ccc(C(=O)N2CCN(C(=O)CCl)CC2)cc1

MAK-UNK-987948f6-3
0.301

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CC(=O)Nc1cc(C#N)cc(CN2CCN(C(=O)CCl)CC2)c1

TAM-UNI-d1c3dd9f-16
0.301

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

DAV-CRI-d1e0885a-6
0.301

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N#Cc1csc(NCO)c1CN1CCN(C(=O)CCl)CC1

DAV-CRI-d1e0885a-5
0.301

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CCNc1ncc(C#N)cc1C(c1cccc(Cl)c1)N1CCN(C(=O)CCl)CC1

MED-COV-4280ac29-34
0.299

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N#Cc1ccc(NCc2cncc(NC(=O)Nc3ccccc3)c2)nc1

MAK-UNK-30aad1f1-3
0.299

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

MAK-UNK-849bee6c-9
0.299

View
N#Cc1ccc(CNC(=O)N2CCOCC2)c(CN2CCN(C(=O)CCl)CC2)c1

DAR-DIA-fb20be43-16
0.298

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N#Cc1ccc(CNC(=O)N2CCOCC2)c(CN2CCN(C(=O)CCl)CC2)c1

TAM-UNI-d1c3dd9f-1
0.298

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O=C(CCl)N1CCN(Cc2cccnc2)CC1

DRR-IMP-38dce17f-4
0.298

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

MAK-UNK-849bee6c-4
0.297

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N#Cc1ccc(CNC(=O)N2CCN(C(=O)CCl)CC2)cc1

SWA-SYN-6423ea73-7
0.296

View
N#Cc1ccc(CNC(=O)N2CCN(C(=O)CCl)CC2)cc1

SWA-SYN-d2e6fa14-7
0.296

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Cc1ccc(OCC(=O)Nc2ccc(C#N)cn2)cc1

PET-SGC-cb62ec31-1
0.296

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

MAK-UNK-849bee6c-2
0.296

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

DAR-DIA-fb20be43-1
0.295

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Cc1cc(CN2CCN(C(=O)CCl)CC2)cc(Nc2cccnc2C#N)c1

MAK-UNK-849bee6c-1
0.293

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

MED-COV-4280ac29-24
0.292

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N#Cc1ncc(-c2cccc(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-849bee6c-7
0.290

View
Cc1ccc(CCC(c2cccc(C#N)c2)N2CCN(C(=O)CCl)CC2)cc1

PAU-WEI-b9b69149-6
0.289

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

MAK-UNK-849bee6c-20
0.289

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Cc1ccc(NC(=O)CN2CCN(C(=O)CCl)CC2)cc1

MAR-TRE-6a44bbf2-12
0.289

View
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1

DRR-IMP-dff87f5e-9
0.289

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

MAK-UNK-af83ef51-20
0.288

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

DRR-IMP-38dce17f-5
0.287

View
Cc1ccc(/C=C/S(=O)(=O)Nc2ccc(C#N)cn2)cc1

MAK-UNK-752736de-11
0.287

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N#Cc1ncc(Sc2cccc(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-849bee6c-16
0.286

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

MAK-UNK-849bee6c-22
0.286

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

MAK-UNK-af83ef51-19
0.285

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

MAK-UNK-849bee6c-3
0.284

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

MAK-UNK-849bee6c-13
0.284

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

MED-COV-4280ac29-35
0.283

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

JOH-UNI-27ac80fd-39
0.283

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CN(c1cccc(CN2CCN(C(=O)CCl)CC2)c1)c1ccnc(C#N)n1

MAK-UNK-849bee6c-15
0.282

View
Cc1cc(CN2CCN(C(=O)CCl)CC2)cc(Nc2ccc(NCC#N)cc2C#N)c1

MAK-UNK-10dfa458-43
0.282

View
N#COC1CCCC(Oc2cccc(CN3CCN(C(=O)CCl)CC3)c2)C1

MAK-UNK-10dfa458-45
0.282

View
N#Cc1ccc(/C=C(/N2CCN(C(=O)CCl)CC2)N2C=CC(=O)CC2=O)cc1

FAB-UNK-7ad5ab26-3
0.282

View
O=C(NCCN1CCN(C(=O)CCl)CC1)c1cccnc1

STE-KUL-2e0d2e88-3
0.282

View
N#C[C@H](c1ccccc1)N1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-92
0.281

View
N#Cc1ccc(NCc2ccccc2NC(=O)Nc2cccnc2)nc1

MAK-UNK-30aad1f1-1
0.281

View
N#Cc1ccc(NCc2cccc(NC(=O)Nc3cccnc3)c2)nc1

MAK-UNK-30aad1f1-6
0.281

View
COC1CCCC(Oc2cccc(CN3CCN(C(=O)CCl)CC3)c2)C1

MAK-UNK-3c359d2a-1
0.281

View
COC1CCCC(Oc2cccc(CN3CCN(C(=O)CCl)CC3)c2)C1

MAK-UNK-176ca439-4
0.281

View
N#Cc1ccc(NCc2ccc(NC(=O)Nc3cccnc3)cc2)nc1

MAK-UNK-30aad1f1-7
0.279

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

ANT-STE-dbb91f63-2
0.279

View
Cc1ccncc1NC(=O)CN1CCN(C(=O)CCl)CC1

BEN-DND-6de5dfa0-16
0.279

View
Cc1ccncc1NC(=O)CN1CCN(C(=O)CCl)CC1

NIR-THE-b7e8e081-2
0.279

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

DAR-DIA-fb20be43-6
0.278

View
N#Cc1ccc(NCC2(C#Cc3ccccn3)CCCCC2)nc1

WAR-XCH-b0339bbe-16
0.278

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

MAK-UNK-849bee6c-21
0.277

View
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CCl)CC1

AAR-POS-d2a4d1df-37
0.277

View
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-7
0.277

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

MED-COV-4280ac29-37
0.276

View
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCN(C(=O)CCl)CC3)CC2)cc1

SAD-SAT-f2e2579e-10
0.275

View
Cc1cc(CN2CCN(C(=O)CCl)CC2)cc(Nc2cc(NC(=O)CCl)nc(C#N)n2)c1

MAK-UNK-849bee6c-25
0.275

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

MAK-UNK-10dfa458-44
0.275

View
N#Cc1ccc(NS(=O)(=O)/C=C/c2ccc(Cl)cc2)nc1

MAK-UNK-752736de-7
0.275

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

AAR-POS-0daf6b7e-17
0.274

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

LON-WEI-8f408cad-5
0.274

View
N#Cc1ccc(NCc2ccncc2NC(=O)Nc2ccccc2)nc1

MAK-UNK-30aad1f1-4
0.272

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Discussion:

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