Molecule Details

MAK-UNK-ec98eaf6-44 View Submission
NC(=O)C1C2CC(CN2C(=O)CCl)N1Cc1cccc(Cl)c1
piperazine-chloroacetamide Check Availability on Manifold
Molecular Properties
SMILES:
NC(=O)C1C2CC(CN2C(=O)CCl)N1Cc1cccc(Cl)c1
MW: 341.07
Fraction sp3: 0.47
HBA: 3
HBD: 1
Rotatable Bonds: 4
TPSA: 66.64
cLogP: 1.22
Covalent Warhead: ✔️
Covalent Fragment: ✔️

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

MED-COV-4280ac29-15

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CC(C)C[C@@H]1C2CC(CN2C(=O)CCl)N1Cc1cccc(Cl)c1

MAK-UNK-ec98eaf6-45
0.608

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O=C(CCl)N1CC2CC1CN2Cc1cccc(Cl)c1

DAN-LON-a5fc619e-8
0.521

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NC(=O)C1CN(C(=O)CCl)CCN1Cc1cccc(Cl)c1

DAN-LON-a5fc619e-1
0.486

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Cc1cccc(CN2C3CC([C@H]2CC(N)=O)N(C(=O)CCl)C3)c1

MAK-UNK-10799360-3
0.458

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CC1CN(Cc2cccc(Cl)c2)CCN1C(=O)CCl

MED-COV-4280ac29-13
0.434

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NC(=O)C[C@@H]1CN(C(=O)CCl)CCN1Cc1cccc(Cl)c1

SAD-SAT-c989feaa-5
0.432

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CC(C)[C@@H]1CN(Cc2cccc(Cl)c2)CCN1C(=O)CCl

DAN-LON-a5fc619e-4
0.430

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O=C(CCl)N1CC2CC1CN2C(c1cccc(Cl)c1)c1cccc(Cl)c1

MAK-UNK-10799360-36
0.423

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CC(=O)N[C@@H]1CN(C(=O)CCl)CCN1Cc1cccc(Cl)c1

SAD-SAT-c989feaa-3
0.420

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O=C(CCl)N1C2CC([C@@H]1Cc1ccccc1)N(Cc1cccc(Cl)c1)C2

MAK-UNK-ec98eaf6-46
0.412

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CC(C)C[C@@H]1CN(C(=O)CCl)CCN1Cc1cccc(Cl)c1

DAN-LON-a5fc619e-3
0.410

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CC(C)C[C@H]1CN(C(=O)CCl)CCN1Cc1cccc(Cl)c1

JOH-UNI-0e1753c1-5
0.410

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NCCC(c1cccc(Cl)c1)N1CC2CC1CN2C(=O)CCl

AHN-SAT-721e3e40-1
0.410

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC1c1ccccc1

DAN-LON-a5fc619e-5
0.410

View
O=C(CCl)N1CC2CC1CN2C(CCc1ccccc1)c1cccc(Cl)c1

MAK-UNK-ec98eaf6-49
0.409

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

HYO-UNK-49a60884-1
0.403

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

AAR-POS-d2a4d1df-35
0.403

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

MED-COV-4280ac29-15
0.403

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

JOH-UNI-0e1753c1-3
0.403

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)C[C@@H]1Cc1ccccc1

DAN-LON-a5fc619e-10
0.402

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CC1C2CC(CN2C(=O)CCl)N1C(F)(F)c1cccc(Cl)c1

MAK-UNK-ec98eaf6-18
0.398

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O=C(CCl)N1C2CC([C@@H]1Cc1ccc(O)cc1)N(Cc1cccc(Cl)c1)C2

MAK-UNK-10799360-33
0.393

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CC1(C)CN(C(=O)CCl)CCN1Cc1cccc(Cl)c1

DAN-LON-a5fc619e-2
0.392

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)C(c2ccc(Cl)cc2)C1

DAN-LON-a5fc619e-6
0.388

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O=C(CCl)N1CC2CC1CN2[C@H](c1ccc(Cl)cc1)c1cccc(Cl)c1

MAK-UNK-ec98eaf6-6
0.388

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O=C(CCl)N1CC2CC1CN2C(c1ccccc1)c1cccc(Cl)c1

DAR-DIA-3e9bbd81-3
0.388

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)C(c2cccs2)C1

DAN-LON-a5fc619e-9
0.388

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O=C(CCl)N1CC2CC1CN2C(F)(F)c1cccc(Cl)c1

MAK-UNK-ec98eaf6-13
0.388

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Cc1ccc(CCC(c2cccc(Cl)c2)N2CC3CC2CN3C(=O)CCl)cc1

MAK-UNK-ec98eaf6-50
0.385

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)C[C@@H]1Cc1ccc(O)cc1

MED-COV-4280ac29-2
0.384

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CC(C)(C)NC(=O)[C@@H]1CN(C(=O)CCl)CCN1Cc1cccc(Cl)c1

DAN-LON-a5fc619e-7
0.384

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O=C(CCl)N1CC2CC1CN2C1(c2cccc(Cl)c2)CC1

MAK-UNK-ec98eaf6-4
0.383

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Cc1cccc(CN2CC3CC2CN3C(=O)CCl)c1

MAK-UNK-3f402c2b-3
0.380

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O=C(CCl)N1CC2CC1CN2C1(c2cccc(Cl)c2)CCO1

MAK-UNK-ec98eaf6-3
0.376

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Cc1cccc([C@H](c2cccc(Cl)c2)N2CC3CC2CN3C(=O)CCl)c1

MAK-UNK-ec98eaf6-1
0.375

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C=CC(=O)N1CCN(Cc2cccc(Cl)c2)[C@H](CC(N)=O)C1

SAD-SAT-c989feaa-7
0.360

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O=C(Cc1cccc(Cl)c1)N1CC2CCC1C2

NAM-UNK-f7c77a48-4
0.359

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O=C(CCl)N1CCN(Cc2cccc(Cl)c2)CC(c2cc(O)ccc2O)C1

AVI-UNI-70b60925-1
0.355

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O=C(CCl)N1CC2CC1CN2Cc1cc(Cl)cc(Cl)c1

MAK-UNK-df1a028e-8
0.351

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O=CC(=O)N1CCN(Cc2cccc(Cl)c2)CC1

JOH-UNI-0e1753c1-2
0.347

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C[C@H]1CO[C@H](CO)CN1Cc1cccc(Cl)c1

JOH-IMS-1436231f-2
0.346

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C=CC(=O)N1CCN(Cc2cccc(Cl)c2)[C@H](CC(C)C)C1

SAD-SAT-c989feaa-6
0.345

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CC(=O)C(=O)N1CCN(Cc2cccc(Cl)c2)[C@@H](CC(C)C)C1

JOH-UNI-0e1753c1-4
0.341

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

JOH-UNI-23d9e1b1-1
0.338

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

MAK-UNK-6ca90168-13
0.338

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COC(OC)C(=O)N1CCN(Cc2cccc(Cl)c2)CC1

JOH-UNI-0e1753c1-1
0.338

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O=C(CCl)N1CC2CC1CN2C(c1cccc(Cl)c1)n1ccc2ccccc21

DAR-DIA-3e9bbd81-14
0.337

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O=C(CCl)N1CC2CC1CN2Cc1cc(O)cc(Cl)c1

MAK-UNK-df1a028e-6
0.333

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Cc1cccc(C2(N3CC4CC3CN4C(=O)CCl)CC(C(N)=O)C2)c1

MAK-UNK-10799360-5
0.330

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O=C(CCl)N1CC2CC1CN2Cc1cc(Cl)cc2ccccc12

DAR-DIA-3e9bbd81-1
0.322

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NS(=O)(=O)c1cc(Cl)cc(CN2CC3CC2CN3C(=O)CCl)c1

SAD-SAT-581007d4-10
0.322

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O=C(CCl)N1CC2CC1CN2C(=O)c1ccco1

MAK-UNK-3f402c2b-7
0.321

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Clc1cccc(CN2CCOCC2)c1

JOH-IMS-1436231f-6
0.319

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Clc1cccc(CN2CCOCC2)c1

AAR-POS-0daf6b7e-29
0.319

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O=C(Cl)N1CCN(Cc2cccc(Cl)c2)CC(c2cc(O)ccc2O)C1

AVI-UNI-c9bf710f-1
0.319

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CC(CCc1ccccc1)N1CC2CC1CN2C(=O)CCl

MAK-UNK-df1a028e-4
0.318

View
O=C(CCl)N1CCN(C(CCc2ccccc2)c2cccc(Cl)c2)CC1

PAU-WEI-b9b69149-1
0.315

View
CCNc1ncc(C#N)cc1C(c1cccc(Cl)c1)N1CC2CC1CN2C(=O)CCl

MAK-UNK-ec98eaf6-15
0.314

View
CC1CN(C(=O)CCl)CCN1C(F)(F)c1cccc(Cl)c1

MED-COV-4280ac29-38
0.314

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N#Cc1cccc(C(CCc2ccccc2)N2CC3CC2CN3C(=O)CCl)c1

MAK-UNK-ec98eaf6-51
0.313

View
O=C(CCl)N1CC2CC1CN2C(c1ccccc1)c1ccccc1

MAK-UNK-df1a028e-9
0.312

View
Cc1cccc(CN2CCN(C(=O)CCl)C[C@H]2CC(N)=O)c1

STU-CHA-0be58c98-1
0.311

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O=C(CCl)N1CC2CCC(C1)N2C(c1ccccc1)c1cccc(Cl)c1

GIA-UNK-c4371e97-3
0.310

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CS(=O)(=O)N1C2CC(C1c1ccccc1)N(C(=O)CCl)C2

MAK-UNK-df1a028e-7
0.310

View
O=C(CCl)N1CC2CC1CN2C(c1ccccc1)c1cc(Cl)cc2ccccc12

DAR-DIA-3e9bbd81-5
0.309

View
O=C(CCl)N1CC2CC1C(c1ccc(F)cc1)O2

MAK-UNK-3f402c2b-10
0.309

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Cn1nnc(NC(=O)Cc2cccc(Cl)c2)n1

VLA-UNK-411a133b-1
0.309

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O=C(CCl)N1CCN(C(c2cccc(Cl)c2)c2cccc(Cl)c2)CC1

MED-COV-4280ac29-6
0.308

View
COCc1cc(Cl)cc(CN2CC3CC2CN3C(=O)CCl)c1

MAK-UNK-ec98eaf6-14
0.307

View
O=C(CCl)N1CC2CC1CN2C(c1ccccc1)C(CO)CO

MAK-UNK-5d2caa6f-3
0.306

View
O=C(Cc1cccc(Cl)c1)NC1CN2CCC1CC2

MIC-UNK-13557a72-1
0.305

View
O=C(Cc1cccc(Cl)c1)N1CC(O)Cc2ccccc21

MAT-POS-7174c657-2
0.303

View
O=C(NCc1cccc(CN2CC3CC2CN3C(=O)CCl)c1)N1CCOCC1

MAK-UNK-10799360-19
0.303

View
O=C(CCl)N1CCN(c2cccc(Cl)c2)CC1

SAD-SAT-65574d3f-9
0.303

View
NS(=O)(=O)c1cccc2c(CN3CC4CC3CN4C(=O)CCl)cc(Cl)cc12

DAR-DIA-3e9bbd81-4
0.302

View
CC(=O)Nc1cnccc1C1CCN(Cc2cccc(Cl)c2)C1

SAD-SAT-7d5528d9-35
0.302

View
NS(=O)(=O)c1ccc2c(CN3CC4CC3CN4C(=O)CCl)cc(Cl)cc2c1

DAR-DIA-3e9bbd81-10
0.302

View
Clc1cccc(CN2CCC(c3ccc4cc3C4)CC2)c1

SAD-SAT-7d5528d9-21
0.301

View
N=CC1CN(Cc2cccc(Cl)c2)CCO1

ASH-SAT-43770c7d-3
0.301

View
O=C(CCl)N1CC2CC1CN2Cc1cc(Cl)cc2cnccc12

MAK-UNK-5d2caa6f-6
0.301

View
O=C(CCl)N1CC2CC1CN2C(c1ccccc1)C1CCOCC1

MAK-UNK-5d2caa6f-5
0.300

View
O=C(Nc1cccc(CN2CC3CC2CN3C(=O)CCl)c1)c1cnc(Cc2ccccc2)s1

MAK-UNK-10799360-32
0.299

View
Cc1cccc(NC2CC3CC2CN3C(=O)CCl)c1

MAK-UNK-ec98eaf6-32
0.299

View
NS(=O)(=O)c1ccc2cccc(CN3CC4CC3CN4C(=O)CCl)c2c1

MAK-UNK-bae89c02-3
0.298

View
Cc1ccc(C(c2cccc(C)c2)N2CC3CC2CN3C(=O)CCl)cc1

MAK-UNK-ec98eaf6-9
0.297

View
Cc1cccc(CN2CCN(C(=O)CCl)C[C@H]2CC(C)C)c1

SAD-SAT-c989feaa-8
0.297

View
CC(=O)N1C2CC([C@@H]1CC(N)=O)N(C(=O)CCl)C2

MAK-UNK-ec98eaf6-29
0.295

View
Cc1ccc(CCC(c2cccc(C#N)c2)N2CC3CC2CN3C(=O)CCl)cc1

MAK-UNK-ec98eaf6-53
0.294

View
CC(C)C[C@@H]1CN(C(=O)CCl)CCN1Cc1cccc(F)c1

SAD-SAT-c989feaa-1
0.293

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

AAR-POS-0daf6b7e-10
0.293

View
O=C(CCl)NC(CO)c1cccc(Cl)c1

DAV-CRI-3edb475e-4
0.293

View
O=C(CCl)N1CC2CC1CN2Cc1ccsc1

MAK-UNK-3f402c2b-22
0.293

View
O=C(CCl)N1CC2CC1CN2S(=O)(=O)c1ccc(Cl)cc1

MAK-UNK-3f402c2b-15
0.293

View
CC(C)C[C@@H]1CN(C(=O)CCl)CCN1Cc1cccc(S(N)(=O)=O)c1

SAD-SAT-c989feaa-9
0.292

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CNS(=O)(=O)c1ccc2ccc(CN3CC4CC3CN4C(=O)CCl)cc2c1

MAK-UNK-10799360-17
0.292

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O=C(Cc1cccc(Cl)c1)N1Cc2ccccc2C1

NAM-UNK-f7c77a48-3
0.291

View
O=C(Cc1cccc(Cl)c1)Nc1nncn1C1CC1

NAU-LAT-e1818702-1
0.291

View
O=C(Cc1cccc(Cl)c1)Nc1nncn1C1CC1

JAN-GHE-f4ca5a00-12
0.291

View
Cc1cc(Cl)cc(CC2CC3CC2CN3C(=O)CCl)c1

MAK-UNK-ec98eaf6-38
0.291

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

PAU-WEI-b9b69149-3
0.290

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Discussion:

Contributor: Maksym Voznyy - Wed, 03 Jun 2020 00:39:00 +0000