Molecule Details

MAK-UNK-af83ef51-30 View Submission
CCNc1ccc(C2OC(O)C(NCN3CCN(C(=O)CCl)CC3)C(O)C2O)cn1
piperazine-chloroacetamide Check Availability on Manifold
Molecular Properties
SMILES:
CCNc1ccc(C2OC(O)C(NCN3CCN(C(=O)CCl)CC3)C(O)C2O)cn1
MW: 443.932
Fraction sp3: 0.68
HBA: 9
HBD: 5
Rotatable Bonds: 7
TPSA: 130.42
cLogP: -1.0764
Covalent Warhead: ✔️
Covalent Fragment: ✔️

non_ring_CH2O_acetal

Methylendiamines (2)

acyclic N-C-N

hemiacetal

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

MAK-UNK-af83ef51-31
0.438

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

MAK-UNK-af83ef51-29
0.410

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

MAK-UNK-af83ef51-27
0.398

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

MAK-UNK-af83ef51-28
0.366

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

MAK-UNK-af83ef51-25
0.363

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

BRU-LEF-ae0885ba-1
0.358

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

PAU-UNI-52c0427f-1
0.358

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

DAR-DIA-fb20be43-4
0.358

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

DAV-CRI-d1e0885a-2
0.357

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

DAR-DIA-fb20be43-1
0.340

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

MAK-UNK-af83ef51-23
0.339

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

DAR-DIA-fb20be43-5
0.337

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CCNc1ccccc1CN1CCN(C(=O)CCl)CC1

SEL-UNI-cd366922-6
0.333

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

MAK-UNK-af83ef51-24
0.327

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Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)CCl)CC1

TAT-ENA-80bfd3e5-30
0.326

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

DAR-DIA-fb20be43-3
0.323

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O=C(CCl)N1CCN(Cc2ccccn2)CC1

DRR-IMP-38dce17f-5
0.322

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

MAK-UNK-af83ef51-32
0.321

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

MAK-UNK-849bee6c-14
0.320

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

NIR-THE-0d6461ce-7
0.317

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

MAK-UNK-c97f7c8f-2
0.316

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

MAK-UNK-af83ef51-26
0.316

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Cc1ccccc1CN1CCN(C(=O)CCl)CC1

MAK-UNK-7c9d1431-20
0.315

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

MAK-UNK-e4a48a85-18
0.312

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

DRR-IMP-38dce17f-2
0.311

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

MED-COV-4280ac29-24
0.310

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

MAK-UNK-c97f7c8f-1
0.309

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

MAK-UNK-849bee6c-7
0.307

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O=C(CCl)N1CCN(Cc2cccnc2)CC1

DRR-IMP-38dce17f-4
0.303

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CCc1ccccc1NC(=O)CN1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-27
0.302

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

MAK-UNK-849bee6c-4
0.302

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

MAK-UNK-e4a48a85-26
0.301

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

AAR-POS-d2a4d1df-24
0.300

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O=C(CN1CCN(C(=O)CCl)CC1)Nc1cccc(F)c1

MAR-TRE-6a44bbf2-3
0.299

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

MAK-UNK-849bee6c-15
0.297

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

DAV-CRI-d1e0885a-3
0.297

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O=C(CSCc1cccc(CN2CCN(C(=O)CCl)CC2)c1)CN1CCC(O)CC1

MAK-UNK-e4a48a85-7
0.296

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

NIR-THE-b7e8e081-2
0.296

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

BEN-DND-6de5dfa0-16
0.296

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O=C(CCl)N1CCN(Cc2ccccc2)CC1

MAK-UNK-7c9d1431-24
0.294

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

DRR-IMP-38dce17f-3
0.294

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

DAR-DIA-fb20be43-6
0.294

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

MAR-TRE-6a44bbf2-12
0.293

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

GIA-UNK-a79af1bc-1
0.293

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

MAK-UNK-849bee6c-23
0.293

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CCNC1CC(c2cccc(CN3CCN(C(=O)CCl)CC3)c2)CC(O)C1OC#N

MAK-UNK-af83ef51-21
0.293

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

MAK-UNK-849bee6c-20
0.293

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

TAM-UNI-d1c3dd9f-2
0.292

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O=C(CCl)N1CCN(Cc2ccco2)CC1

MAK-UNK-7c9d1431-28
0.292

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

MAK-UNK-6ca90168-14
0.292

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

AAR-POS-0daf6b7e-17
0.292

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

LON-WEI-8f408cad-5
0.292

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

DRR-IMP-38dce17f-7
0.292

View
O=C(CCl)N1CCN(CC2=CC3OCOC3C=C2)CC1

SAD-SAT-bc31ec01-7
0.292

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

MAK-UNK-af83ef51-1
0.292

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

MAK-UNK-849bee6c-9
0.291

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CC(C)(C)NC(=O)CN1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-56
0.291

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

DAV-CRI-d1e0885a-4
0.290

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

STE-UNK-13e151dd-1
0.290

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

MAK-UNK-849bee6c-12
0.290

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

MAR-LAB-ca4662a6-2
0.289

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

HYO-UNK-49a60884-1
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

AAR-POS-d2a4d1df-35
0.289

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

JOH-UNI-0e1753c1-3
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
O=C(CCl)N1CCN(Cc2ccncc2)CC1

DRR-IMP-38dce17f-6
0.287

View
O=C(NCCN1CCN(C(=O)CCl)CC1)c1ccccc1

STE-KUL-2e0d2e88-1
0.287

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

JOK-SYG-18591e8f-1
0.287

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

MED-COV-4280ac29-25
0.287

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

MED-COV-4280ac29-8
0.287

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

MAK-UNK-e4a48a85-23
0.287

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

STE-KUL-2e0d2e88-3
0.286

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

STU-CHA-464c0256-1
0.286

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

MAR-TRE-6a44bbf2-54
0.284

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

MAK-UNK-7c9d1431-16
0.284

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

MAT-POS-ee51dedd-1
0.284

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

MED-COV-4280ac29-33
0.281

View
Cc1ccccc1CN1CCCN(C(=O)CCl)CC1

TAT-ENA-80bfd3e5-20
0.281

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

AAR-POS-d2a4d1df-37
0.281

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

MAR-TRE-6a44bbf2-7
0.281

View
Cc1ccccc1CN1CCCN(C(=O)CCl)CC1

AAR-POS-d2a4d1df-41
0.281

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

MAK-UNK-212f693e-8
0.281

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

DRR-IMP-38dce17f-1
0.281

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

AAR-POS-0daf6b7e-13
0.281

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

LON-WEI-8f408cad-7
0.281

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

MED-COV-4280ac29-34
0.281

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

MAK-UNK-849bee6c-21
0.281

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

MAK-UNK-af83ef51-20
0.281

View
O=C(CCl)N1CCN(c2ncccn2)CC1

VIK-SYN-bf9c9ac8-7
0.279

View
O=C(CCl)N1CCN(c2ncccn2)CC1

MAR-TRE-6a44bbf2-87
0.279

View
O=C(CCl)N1CCN(c2ncccn2)CC1

VIK-SYN-9a3d118a-4
0.279

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

NIR-THE-0d6461ce-6
0.279

View
CNCCSC(=O)c1cccc(CN2CCN(C(=O)CCl)CC2)c1

MAK-UNK-cd94b63c-1
0.279

View
CNCCSC(=O)c1cccc(CN2CCN(C(=O)CCl)CC2)c1

MAK-UNK-176ca439-3
0.279

View
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCN1CCN(C(=O)CCl)CC1

NIM-UNI-ed9fc491-1
0.279

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

MAK-UNK-10dfa458-44
0.278

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

MAK-UNK-849bee6c-22
0.278

View
O=C(CCl)N1CCN(Cc2ccc(Cl)s2)CC1

AAR-POS-0daf6b7e-2
0.278

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Discussion:

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