Molecule Details

MAK-UNK-ec98eaf6-18 View Submission
CC1C2CC(CN2C(=O)CCl)N1C(F)(F)c1cccc(Cl)c1
piperazine-chloroacetamide Check Availability on Manifold
Molecular Properties
SMILES:
CC1C2CC(CN2C(=O)CCl)N1C(F)(F)c1cccc(Cl)c1
MW: 348.06
Fraction sp3: 0.53
HBA: 2
HBD: 0
Rotatable Bonds: 3
TPSA: 23.55
cLogP: 3.3
Covalent Warhead: ✔️
Covalent Fragment: ✔️

Filter52_NC_haloamine

N-C-Hal or cyano methyl

high halogen content (>3)

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

MED-COV-4280ac29-15

View

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

MAK-UNK-ec98eaf6-13
0.548

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

MED-COV-4280ac29-38
0.474

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

MED-COV-4280ac29-29
0.440

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NC(=O)C1C2CC(CN2C(=O)CCl)N1Cc1cccc(Cl)c1

MAK-UNK-ec98eaf6-44
0.398

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

MAK-UNK-ec98eaf6-45
0.375

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

MAK-UNK-10799360-36
0.361

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O=C(CCl)N1CC2CC1CN2Cc1cccc(Cl)c1

DAN-LON-a5fc619e-8
0.358

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

MAK-UNK-ec98eaf6-4
0.357

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

AHN-SAT-721e3e40-1
0.352

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

MAK-UNK-ec98eaf6-1
0.352

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

MED-COV-4280ac29-13
0.337

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

MAK-UNK-ec98eaf6-3
0.337

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

DAR-DIA-3e9bbd81-3
0.333

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

MAK-UNK-ec98eaf6-6
0.333

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

MAK-UNK-10799360-3
0.323

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

DAN-LON-a5fc619e-4
0.322

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

MAK-UNK-ec98eaf6-50
0.320

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

DAN-LON-a5fc619e-1
0.318

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

DAN-LON-a5fc619e-7
0.315

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

MAK-UNK-ec98eaf6-49
0.312

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

MAK-UNK-6ca90168-15
0.308

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Cc1cccc(CN2CC3CC2CN3C(=O)CCl)c1

MAK-UNK-3f402c2b-3
0.306

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

MAK-UNK-df1a028e-7
0.302

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O=C(Cc1cccc(Cl)c1)N1CC2CCC1C2

NAM-UNK-f7c77a48-4
0.301

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

SAD-SAT-c989feaa-3
0.300

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

DAN-LON-a5fc619e-10
0.300

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

MAK-UNK-ec98eaf6-46
0.298

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CC(C)C[C@@H]1CN(C(=O)CCl)CCN1C(=O)c1cccc(Cl)c1

SAD-SAT-c989feaa-10
0.297

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

SAD-SAT-c989feaa-5
0.297

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O=C(CCl)N1CC2CC1CN2S(=O)(=O)c1cccc(F)c1

MAK-UNK-3f402c2b-2
0.295

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

SAD-SAT-65574d3f-9
0.295

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

MAK-UNK-10799360-5
0.295

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

JOH-UNI-0e1753c1-5
0.293

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

DAN-LON-a5fc619e-3
0.293

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

DAN-LON-a5fc619e-5
0.293

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Cc1cccc(NC2CC3CC2CN3C(=O)CCl)c1

MAK-UNK-ec98eaf6-32
0.292

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

DAR-DIA-3e9bbd81-14
0.291

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Cc1ccnc(NC(=O)C2CC3CC2CN3C(=O)CCl)c1

MAK-UNK-3e0761f8-5
0.290

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

MAK-UNK-ec98eaf6-9
0.290

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

DAN-LON-a5fc619e-9
0.290

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

GIA-UNK-c4371e97-3
0.289

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Cc1cccc(N(c2cccc(N)c2)C2CC3CC2CN3C(=O)CCl)c1

MAK-UNK-10799360-34
0.289

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

MAK-UNK-ec98eaf6-29
0.287

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O=C(CCl)N1CC2CC1CN2Cc1cc(Cl)cc2ccccc12

DAR-DIA-3e9bbd81-1
0.287

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

MAK-UNK-3f402c2b-10
0.286

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O=C(Nc1nncn1C1CC1)C(F)(F)c1cccc(Cl)c1

NAU-LAT-e1818702-4
0.286

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

MAK-UNK-10799360-33
0.286

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

MAK-UNK-ec98eaf6-15
0.284

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

MED-COV-4280ac29-6
0.284

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

DAR-DIA-3e9bbd81-10
0.283

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O=C(CCl)N1CC2CC(c3nc4ccccc4s3)C1C2

MAK-UNK-3f402c2b-8
0.283

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Cc1ccncc1NC(=O)C(F)(F)c1cccc(Cl)c1

JAN-GHE-83b26c96-23
0.281

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Cc1cccc([C@H](c2cccc(Cl)c2)N2CCN(C(=O)CCl)CC2)c1

MED-COV-4280ac29-7
0.281

View
O=C(CCl)N1CC2CC1CN2S(=O)(=O)c1c(F)cccc1F

MAK-UNK-3f402c2b-9
0.279

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

MAK-UNK-df1a028e-6
0.279

View
NS(=O)(=O)CCc1cccc2sc(C3CC4CC3N(C(=O)CCl)C4)nc12

MAK-UNK-10799360-13
0.279

View
Cc1cccc(C(CNS(C)(=O)=O)N2CC3CC2CN3C(=O)CCl)c1

MAK-UNK-3e0761f8-4
0.278

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

MAK-UNK-df1a028e-8
0.277

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

DAN-LON-a5fc619e-6
0.277

View
O=C(CCl)N1CC2CC1CN2c1ccccc1[N+](=O)[O-]

MAK-UNK-3f402c2b-6
0.276

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CN(C(=O)C1CC2CC1CN2C(=O)CCl)c1ccccc1

MAK-UNK-3e0761f8-8
0.276

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O=C(CCl)N1CCN(C(CCc2ccc(C(F)(F)F)cc2)c2cccc(Cl)c2)CC1

PAU-WEI-b9b69149-2
0.276

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COc1ccc(N2CC3CC2CN3C(=O)CCl)cc1

MAK-UNK-3f402c2b-27
0.274

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

NIL-NON-a189c016-1
0.274

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

DRR-IMP-dff87f5e-8
0.274

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

MAT-POS-162a9720-2
0.274

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O=C(CCl)N1CC2CC1CN2C(c1ccccc1)c1ccccc1

MAK-UNK-df1a028e-9
0.274

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

MED-COV-4280ac29-2
0.274

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O=C(C(=O)N1CSCN(C(=O)CCl)C1)c1cccc(Cl)c1

SAD-SAT-1b030f84-6
0.273

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

DAN-LON-a5fc619e-2
0.273

View
CC1Cc2ccc(S(N)(=O)=O)cc2CN1CC1CC2CC1CN2C(=O)CCl

MAK-UNK-10799360-11
0.272

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

HYO-UNK-49a60884-1
0.272

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

AAR-POS-d2a4d1df-35
0.272

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

MED-COV-4280ac29-15
0.272

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

JOH-UNI-0e1753c1-3
0.272

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COCCc1ccc(Cl)cc1CN1CC2CC1CN2C(=O)CCl

MAK-UNK-ec98eaf6-17
0.271

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

MAK-UNK-3f402c2b-15
0.271

View
O=C(CCl)N1CCN(C2(c3cccc(Cl)c3)CC2)CC1

MED-COV-4280ac29-12
0.271

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

DAR-DIA-3e9bbd81-4
0.270

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

MAK-UNK-ec98eaf6-38
0.270

View
O=C(CCl)N1CC2CC1CN2Cc1ccc(Cl)s1

MAK-UNK-3f402c2b-16
0.267

View
CC1CN(C(=O)CCl)CCN1C(F)(F)c1ccc(Br)s1

JOH-UNI-27ac80fd-35
0.267

View
CC(CCc1ccccc1)N1CC2CC1CN2C(=O)CCl

MAK-UNK-df1a028e-4
0.267

View
O=C(CCl)N1CC2CC1CN2C1(c2ccccc2)CCCCC1

MAK-UNK-5d2caa6f-12
0.267

View
N#Cc1cccc(C(CCc2ccc(C(F)(F)F)cc2)N2CC3CC2CN3C(=O)CCl)c1

MAK-UNK-ec98eaf6-52
0.266

View
Cc1ncc(C2(N3CC4CC3CN4C(=O)CCl)CCCCC2)s1

MAK-UNK-10799360-1
0.266

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

MAK-UNK-3f402c2b-4
0.265

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

MAK-UNK-3f402c2b-7
0.265

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

DAR-DIA-3e9bbd81-5
0.265

View
O=C(CCl)N1Cc2ccccc2C(c2cccc(Cl)c2)C1Cc1cccnc1

DAV-CRI-1c77f7a9-4
0.264

View
CC(=O)N1CC2CC1CN2C(=O)CCl

MAK-UNK-3f402c2b-29
0.264

View
Cc1cccc(CC2CCN(C(=O)CCl)C(C(=O)O)C2)c1

MAK-UNK-af83ef51-5
0.264

View
CN1CCC(C(c2ccccc2)N2CC3CC2CN3C(=O)CCl)CC1

MAK-UNK-3e0761f8-9
0.263

View
CC(=O)c1cccc(NC(=O)C2CC3CC2CN3C(=O)CCl)c1

MAK-UNK-90d0606b-8
0.263

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NS(=O)(=O)c1ccc2ccc(NC3CC4CC3CN4C(=O)CCl)cc2c1

MAK-UNK-ec98eaf6-36
0.263

View
O=C(CCl)N1CC2CC1CN2C(=O)c1cccs1

MAK-UNK-3f402c2b-25
0.262

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O=C(CCl)N1CCN(C(c2ccccc2)c2cccc(Cl)c2)CC1

GIA-UNK-7337c2f3-2
0.261

View
O=C(CCl)N1CCN(C(c2ccccc2)c2cccc(Cl)c2)CC1

DAR-DIA-3e9bbd81-12
0.261

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

JOH-IMS-1436231f-2
0.261

View
O=C(CCl)N1CC2CC1CN2S(=O)(=O)c1ccc(Cl)s1

MAK-UNK-3f402c2b-24
0.261

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Discussion:

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