Molecule Details

MAK-UNK-10dfa458-38 View Submission
N#Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1C(=O)N1CCC(O)CC1
piperazine-chloroacetamide Check Availability on Manifold
Molecular Properties
SMILES:
N#Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1C(=O)N1CCC(O)CC1
MW: 404.16
Fraction sp3: 0.55
HBA: 5
HBD: 1
Rotatable Bonds: 4
TPSA: 87.88
cLogP: 1.04
Covalent Warhead: ✔️
Covalent Fragment: ✔️

O=C(CCl)N1CCN(S(=O)(=O)c2cccs2)CC1

LON-WEI-8f408cad-3

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

MAK-UNK-e4a48a85-26
0.649

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C=CC(=O)N1CCN(Cc2cccc(C)c2C(=O)N2CCC(O)CC2)CC1

MAK-UNK-10dfa458-7
0.482

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

MAK-UNK-6ca90168-14
0.421

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

DRR-IMP-38dce17f-7
0.421

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

DAV-CRI-d1e0885a-1
0.420

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

MAT-POS-ee51dedd-1
0.420

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

TAM-UNI-d1c3dd9f-18
0.414

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Cc1ccccc1CN1CCN(C(=O)CCl)CC1

MAK-UNK-7c9d1431-20
0.410

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

DAV-CRI-d1e0885a-3
0.409

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

MED-COV-4280ac29-24
0.409

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

DAV-CRI-d1e0885a-2
0.400

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

MED-COV-4280ac29-35
0.398

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O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1

AAR-POS-d2a4d1df-40
0.398

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O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1

MED-COV-4280ac29-31
0.398

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N#Cc1ccccc1CN(C1CCC(O)CC1)C1CCN(C(=O)CCl)CC1

WAR-XCH-72a8c209-6
0.396

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

DAR-DIA-fb20be43-3
0.393

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

AAR-POS-d2a4d1df-24
0.392

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

MAK-UNK-849bee6c-6
0.389

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

DAR-DIA-fb20be43-6
0.389

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N#Cc1ccccc1CC(=O)N1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-9
0.388

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

STE-UNK-13e151dd-1
0.386

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

MAK-UNK-e4a48a85-7
0.385

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

TAM-UNI-d1c3dd9f-17
0.382

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

TAM-UNI-d1c3dd9f-14
0.380

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

HYO-UNK-49a60884-1
0.380

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

MED-COV-4280ac29-15
0.380

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

AAR-POS-d2a4d1df-35
0.380

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

JOH-UNI-0e1753c1-3
0.380

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CCNc1ccccc1CN1CCN(C(=O)CCl)CC1

SEL-UNI-cd366922-6
0.376

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

DAV-CRI-d1e0885a-5
0.375

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

DAV-CRI-d1e0885a-6
0.375

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

MAK-UNK-849bee6c-7
0.374

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

MIH-UNI-e573136b-4
0.374

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

JOK-SYG-18591e8f-1
0.373

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O=C(CCl)N1CCN(Cc2ccccc2)CC1

DRR-IMP-38dce17f-3
0.373

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O=C(CCl)N1CCN(Cc2ccccc2)CC1

MAK-UNK-7c9d1431-24
0.373

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

MIH-UNI-e573136b-5
0.372

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

DRR-IMP-38dce17f-1
0.372

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

DAV-CRI-d1e0885a-4
0.371

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

BRU-LEF-ae0885ba-1
0.371

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

DAR-DIA-fb20be43-4
0.371

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

PAU-UNI-52c0427f-1
0.371

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

DRR-IMP-38dce17f-2
0.370

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

NEH-REV-107bcf72-5
0.370

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

TAM-UNI-d1c3dd9f-13
0.370

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

MAK-UNK-849bee6c-9
0.370

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O=C(CCl)N1CCN(Cc2cscc2Cl)CC1

SAD-SAT-bc31ec01-1
0.367

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CN(CN1CCC(O)CC1)CN1CCN(C(=O)CCl)CC1

MAK-UNK-e4a48a85-14
0.367

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

DAR-DIA-fb20be43-9
0.366

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

MAK-UNK-849bee6c-16
0.365

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

TAM-UNI-d1c3dd9f-9
0.362

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

DUN-NEW-f8ce3686-2
0.362

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N#Cc1ncccc1-c1cccc(CN2CCN(C(=O)CCl)CC2)c1

MAK-UNK-849bee6c-5
0.361

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N#Cc1nccc(Sc2cccc(CN3CCN(C(=O)CCl)CC3)c2)n1

MAK-UNK-849bee6c-17
0.360

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

MAK-UNK-849bee6c-3
0.360

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

MAK-UNK-849bee6c-14
0.358

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

MAK-UNK-10dfa458-45
0.356

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NS(=O)(=O)Cc1nc2cccc(CN3CCN(C(=O)CCl)CC3)c2[nH]1

STU-CHA-0f79177c-1
0.354

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

SAD-SAT-65574d3f-10
0.353

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

MAK-UNK-7c9d1431-29
0.351

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

MAK-UNK-849bee6c-4
0.351

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

MAK-UNK-849bee6c-12
0.351

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N#Cc1nccc(CCc2cccc(CN3CCN(C(=O)CCl)CC3)c2)n1

MAK-UNK-849bee6c-8
0.350

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

MAK-UNK-7c9d1431-28
0.350

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

MAK-UNK-987948f6-3
0.350

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O=C(CCl)N1CCN(Cc2cccs2)CC1

AAR-POS-0daf6b7e-17
0.350

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O=C(CCl)N1CCN(Cc2ccccn2)CC1

DRR-IMP-38dce17f-5
0.350

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

LON-WEI-8f408cad-5
0.350

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CNc1ccc(Nc2cc(C)cc(CN3CCN(C(=O)CCl)CC3)c2)c(C#N)c1

MAK-UNK-849bee6c-18
0.350

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

MAK-UNK-af83ef51-21
0.349

View
Cc1ccccc1CN1CCCN(C(=O)CCl)CC1

TAT-ENA-80bfd3e5-20
0.349

View
Cc1ccccc1CN1CCCN(C(=O)CCl)CC1

AAR-POS-d2a4d1df-41
0.349

View
Cc1cc(CN2CCN(C(=O)CCl)CC2)ccc1C1OC(CO)C(OCN2CCC(O)CC2)C1O

MAK-UNK-e4a48a85-19
0.349

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

DRR-IMP-38dce17f-8
0.348

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

DAR-DIA-fb20be43-2
0.348

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

DAR-DIA-fb20be43-5
0.348

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

DAR-DIA-fb20be43-7
0.348

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

TAM-UNI-d1c3dd9f-15
0.347

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

STU-CHA-464c0256-1
0.347

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

MAK-UNK-849bee6c-19
0.347

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

MAK-UNK-e4a48a85-18
0.347

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

MAK-UNK-849bee6c-2
0.347

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

MAK-UNK-849bee6c-13
0.347

View
O=C(CCl)N1CCN(Cc2ccncc2)CC1

DRR-IMP-38dce17f-6
0.346

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

DRR-IMP-38dce17f-4
0.346

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

AHN-SAT-de2502ba-15
0.345

View
NC(CCN1CCN(C(=O)CCl)CC1)N1CCC(O)CC1

MAK-UNK-e4a48a85-13
0.345

View
N#Cc1ccccc1C(Cl)C(=O)N1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-8
0.345

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

MAK-UNK-af83ef51-1
0.345

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

DAR-DIA-fb20be43-8
0.344

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

MED-COV-4280ac29-37
0.344

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

PAU-UNI-19862c28-1
0.344

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

DUN-NEW-f8ce3686-24
0.343

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

MAK-UNK-10dfa458-43
0.343

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

MAK-UNK-af83ef51-15
0.343

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

MAK-UNK-849bee6c-1
0.343

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

MAK-UNK-849bee6c-15
0.343

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N#Cc1ccccc1C(=O)C(=O)N1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-6
0.341

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

MAK-UNK-10dfa458-40
0.341

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

MAK-UNK-af83ef51-22
0.340

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Discussion:

Contributor: Maksym Voznyy - Wed, 20 May 2020 10:39:35 +0000