Molecule Details

MAK-UNK-ec98eaf6-1 View Submission
Cc1cccc([C@H](c2cccc(Cl)c2)N2CC3CC2CN3C(=O)CCl)c1
piperazine-chloroacetamide Check Availability on Manifold
Molecular Properties
SMILES:
Cc1cccc([C@H](c2cccc(Cl)c2)N2CC3CC2CN3C(=O)CCl)c1
MW: 388.11
Fraction sp3: 0.38
HBA: 2
HBD: 0
Rotatable Bonds: 4
TPSA: 23.55
cLogP: 4.26
Covalent Warhead: ✔️
Covalent Fragment: ✔️

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

MED-COV-4280ac29-15

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

MAK-UNK-10799360-36
0.844

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

MAK-UNK-ec98eaf6-9
0.761

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

DAR-DIA-3e9bbd81-3
0.736

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

MAK-UNK-ec98eaf6-6
0.736

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

MAK-UNK-df1a028e-9
0.556

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

AHN-SAT-721e3e40-1
0.550

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

MAK-UNK-ec98eaf6-50
0.547

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

MAK-UNK-ec98eaf6-15
0.543

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

MAK-UNK-3e0761f8-4
0.536

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N#Cc1cccc(C(c2ccccc2)N2CC3CC2CN3C(=O)CCl)c1

DAR-DIA-3e9bbd81-7
0.512

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

MED-COV-4280ac29-7
0.506

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

MAK-UNK-ec98eaf6-49
0.506

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

DAR-DIA-3e9bbd81-14
0.500

View
Cc1cccc(CN2CC3CC2CN3C(=O)CCl)c1

MAK-UNK-3f402c2b-3
0.450

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

DAR-DIA-3e9bbd81-5
0.441

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

MAK-UNK-5d2caa6f-3
0.439

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

MAK-UNK-ec98eaf6-13
0.439

View
O=C(CCl)N1CC2CC1CN2Cc1cccc(Cl)c1

DAN-LON-a5fc619e-8
0.438

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

MAK-UNK-ec98eaf6-53
0.418

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CC(CCc1ccccc1)N1CC2CC1CN2C(=O)CCl

MAK-UNK-df1a028e-4
0.417

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CS(=O)(=O)NCC(c1ccccc1)N1CC2CC1CN2C(=O)CCl

MAK-UNK-90d0606b-3
0.414

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

MAK-UNK-ec98eaf6-3
0.409

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

MAK-UNK-3e0761f8-9
0.404

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O=C(CCl)N1CC2CC1CN2C(c1ccccc1)C1CCCCC1

MAK-UNK-5d2caa6f-4
0.402

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

MAK-UNK-ec98eaf6-4
0.400

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

MED-COV-4280ac29-6
0.397

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N#Cc1cc(C(c2ccccc2)N2CC3CC2CN3C(=O)CCl)c2ccccc2c1

DAR-DIA-3e9bbd81-6
0.394

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O=C(CCl)N1CC2CC1CN2C(c1ccccc1)C1CCOCC1

MAK-UNK-5d2caa6f-5
0.393

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

MAK-UNK-10799360-5
0.391

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

GIA-UNK-c4371e97-3
0.391

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

MED-COV-4280ac29-23
0.388

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CC(=O)NCCc1c[nH]c2c(C(c3ccccc3)N3CC4CC3CN4C(=O)CCl)cccc12

MAK-UNK-ec98eaf6-8
0.387

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

MAK-UNK-ec98eaf6-51
0.384

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Cc1ccc(C)c(S(=O)(=O)N2CC3CC2CN3C(=O)CCl)c1

MAK-UNK-3f402c2b-17
0.379

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Cc1cccc(C(c2ccccc2)N2CCN(C(=O)CCl)CC2)c1

GIA-UNK-7337c2f3-8
0.376

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

MAK-UNK-3f402c2b-4
0.375

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

MAK-UNK-ec98eaf6-44
0.375

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

MAK-UNK-ec98eaf6-52
0.375

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

MAK-UNK-ec98eaf6-45
0.370

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Cc1ccc(S(=O)(=O)N2CC3CC2CN3C(=O)CCl)c(C)c1

MAK-UNK-3f402c2b-12
0.368

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N#Cc1cccc(C(N2CC3CC2CN3C(=O)CCl)n2ccc3ccccc32)c1

DAR-DIA-3e9bbd81-13
0.365

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

DAR-DIA-3e9bbd81-12
0.365

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

GIA-UNK-7337c2f3-2
0.365

View
O=C1CC(C(c2ccccc2)N2CC3CC2CN3C(=O)CCl)CCN1

MAK-UNK-5d2caa6f-24
0.365

View
Cc1cccc(NC2CC3CC2CN3C(=O)CCl)c1

MAK-UNK-ec98eaf6-32
0.364

View
Cc1ccc([C@H](c2cccc(Cl)c2)N2CCN(C(=O)CCl)CC2)s1

SEA-TRI-2c7f3de8-1
0.363

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Cc1cccc(C(c2ccc(Cl)s2)N2CCN(C(=O)CCl)CC2)c1

SIM-SYN-f15aaa3a-2
0.363

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

MAK-UNK-10799360-3
0.362

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O=C(CCl)N1CCN([C@H](c2ccc(Cl)cc2)c2cccc(Cl)c2)CC1

MED-COV-4280ac29-18
0.360

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

MAK-UNK-3f402c2b-5
0.357

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

SAD-SAT-581007d4-10
0.356

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

MAK-UNK-df1a028e-8
0.354

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

MAK-UNK-3f402c2b-29
0.352

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

MAK-UNK-ec98eaf6-18
0.352

View
Cc1cccc(C(c2ccc(C)s2)N2CCN(C(=O)CCl)CC2)c1

WAL-WAB-df110a02-2
0.352

View
O=C(Cc1cccc(Cl)c1)N1CC2CCC1C2

NAM-UNK-f7c77a48-4
0.345

View
CC(=O)NCCc1c[nH]c2c(C(CCc3ccc(C)cc3)N3CC4CC3CN4C(=O)CCl)cccc12

MAK-UNK-ec98eaf6-55
0.342

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

MAK-UNK-3f402c2b-7
0.341

View
O=C(CCl)N1CCN([C@@H](c2cccc(Cl)c2)c2ccc(Cl)s2)CC1

SEA-TRI-8222e606-1
0.341

View
O=C(CCl)N1CC2CC1CN2Cc1cc(Cl)cc2ccccc12

DAR-DIA-3e9bbd81-1
0.340

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

MAK-UNK-df1a028e-6
0.337

View
O=C(CCl)N1CCN(C(c2cccc(Cl)c2)c2ccc(Br)s2)CC1

PAU-WEI-3e86dfd8-2
0.337

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

PAU-WEI-b9b69149-3
0.337

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

DAN-LON-a5fc619e-4
0.333

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

AAR-POS-0daf6b7e-10
0.333

View
COc1ccc(N2CC3CC2CN3C(=O)CCl)cc1

MAK-UNK-3f402c2b-27
0.333

View
Cc1cccc(C(N2CCC(O)CC2)N2CCN(C(=O)CCl)CC2)c1

MIH-UNI-e573136b-7
0.330

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

MAK-UNK-3f402c2b-15
0.329

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

MAK-UNK-10799360-34
0.327

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

MAK-UNK-ec98eaf6-14
0.326

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

MAK-UNK-ec98eaf6-38
0.326

View
COCCc1ccc(Cl)cc1CN1CC2CC1CN2C(=O)CCl

MAK-UNK-ec98eaf6-17
0.323

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

MAK-UNK-3f402c2b-2
0.322

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

MAK-UNK-3f402c2b-9
0.322

View
CC(=O)NCCc1c[nH]c2c(C(CCc3ccccc3)N3CC4CC3CN4C(=O)CCl)cccc12

MAK-UNK-ec98eaf6-54
0.322

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

MAK-UNK-3f402c2b-25
0.321

View
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NC(CN1CC2CC1CN2C(=O)CCl)c1ccccc1

MAK-UNK-10799360-26
0.321

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

DAR-DIA-3e9bbd81-4
0.320

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

DAR-DIA-3e9bbd81-10
0.320

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

MAK-UNK-af83ef51-5
0.319

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

MED-COV-4280ac29-13
0.318

View
Cc1cccc(CC2CC3CCC(C2)N3C(=O)CCl)c1

MAK-UNK-af83ef51-8
0.318

View
CC(=O)NCCc1c[nH]c2c(C(CCc3ccc(C(F)(F)F)cc3)N3CC4CC3CN4C(=O)CCl)cccc12

MAK-UNK-ec98eaf6-56
0.317

View
O=C(CCl)N1CC2CC1CN2Cc1cccc2ccccc12

MAK-UNK-3f402c2b-14
0.315

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

MED-COV-4280ac29-34
0.314

View
O=C(CCl)N1CC2CC1CN2S(=O)(=O)c1ccccc1

PEI-IMP-e4a008a2-1
0.314

View
O=C(CCl)N1CC2CC1CN2Cc1ccsc1

MAK-UNK-3f402c2b-22
0.314

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

MAK-UNK-af83ef51-6
0.314

View
N#Cc1ccccc1S(=O)(=O)N1CC2CC1CN2C(=O)CCl

MAK-UNK-3f402c2b-13
0.312

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

MAK-UNK-3f402c2b-16
0.310

View
O=C(CCl)N1CC2CC1CN2Cc1cccs1

MAK-UNK-3f402c2b-26
0.310

View
COC(=O)C1CC(Cc2cccc(C)c2)CCN1C(=O)CCl

MAK-UNK-af83ef51-9
0.309

View
O=C(NCc1ccc(Cl)cc1CN1CC2CC1CN2C(=O)CCl)N1CCOCC1

MAK-UNK-10799360-12
0.308

View
O=C(CCl)N1CC2CC1CN2S(=O)(=O)C1=CC[SH]=C1

SAD-SAT-3a925b8b-8
0.307

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

MAK-UNK-5d2caa6f-6
0.306

View
CCOC(=O)C1CC(Cc2cccc(C)c2)CCN1C(=O)CCl

MAK-UNK-af83ef51-7
0.305

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

MED-COV-4280ac29-38
0.304

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

MAK-UNK-3f402c2b-6
0.303

View
O=C(CCl)N1CC2CC1CN2S(=O)(=O)c1cccs1

MAK-UNK-3f402c2b-1
0.303

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

MAK-UNK-3f402c2b-24
0.303

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Discussion:

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