Molecule Details

MAK-UNK-10799360-19 View Submission
O=C(NCc1cccc(CN2CC3CC2CN3C(=O)CCl)c1)N1CCOCC1
piperazine-chloroacetamide Check Availability on Manifold
Molecular Properties
SMILES:
O=C(NCc1cccc(CN2CC3CC2CN3C(=O)CCl)c1)N1CCOCC1
MW: 406.18
Fraction sp3: 0.6
HBA: 4
HBD: 1
Rotatable Bonds: 5
TPSA: 65.12
cLogP: 1.25
Covalent Warhead: ✔️
Covalent Fragment: ✔️

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

MED-COV-4280ac29-15

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O=C(CCl)N1CCN(Cc2cccc(CNC(=O)N3CCOCC3)c2)CC1

TAM-UNI-d1c3dd9f-12
0.614

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

MAK-UNK-10799360-12
0.591

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N#Cc1ccc(CNC(=O)N2CCOCC2)c(CN2CC3CC2CN3C(=O)CCl)c1

MAK-UNK-ec98eaf6-25
0.567

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O=C(CCl)N1CC2CC1CN2Cc1cccc(Cl)c1

DAN-LON-a5fc619e-8
0.537

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Cc1cccc(CN2CC3CC2CN3C(=O)CCl)c1

MAK-UNK-3f402c2b-3
0.531

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O=C(CCl)N1Cc2ccccc2C(c2cccc(CNC(=O)N3CCOCC3)c2)C1

TAM-UNI-d1c3dd9f-7
0.465

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O=C(CCl)N1CC2CC1CN2Cc1cccs1

MAK-UNK-3f402c2b-26
0.435

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

MAK-UNK-df1a028e-8
0.434

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O=C(CCl)N1CC2CC1CN2Cc1cc(Cl)ccc1CNS(=O)(=O)N1CCOCC1

MAK-UNK-10799360-10
0.433

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O=C(CCl)N1CC2CC1CN2Cc1ccsc1

MAK-UNK-3f402c2b-22
0.424

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

MAK-UNK-10799360-17
0.418

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O=C(CCl)N1CC2CC1CN2Cc1cc(O)ccc1O

MAK-UNK-df1a028e-1
0.416

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

MAK-UNK-df1a028e-6
0.414

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

MAK-UNK-ec98eaf6-14
0.413

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O=C(CCl)N1CC2CC1CN2Cc1cc(Cl)cc2cccc(OCCN3CCOCC3)c12

MAK-UNK-10799360-23
0.411

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CNC(=O)c1cc2cccc(CN3CC4CC3CN4C(=O)CCl)c2nc1N1CCOCC1

MAK-UNK-3e0761f8-10
0.405

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

SAD-SAT-581007d4-9
0.404

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CS(=O)(=O)N1CCc2ccc(CN3CC4CC3CN4C(=O)CCl)cc2C1

MAK-UNK-10799360-16
0.404

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O=C1CN(C(=O)NCc2ccc(Cl)cc2CN2CC3CC2CN3C(=O)CCl)CCN1

MAK-UNK-10799360-8
0.404

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O=C(CCl)N1CC2CC1CN2Cc1ccc(Cl)s1

MAK-UNK-3f402c2b-16
0.402

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O=C(CCl)N1CC2CC1CN2Cc1cccc2ccccc12

MAK-UNK-3f402c2b-14
0.402

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

MAK-UNK-10799360-32
0.400

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O=C(CCl)N1CC2CC1CN2Cc1cnc(Cc2ccccc2)s1

MAK-UNK-ec98eaf6-11
0.398

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O=C(CCl)N1CC2CC1CN2Cc1ccc(Br)s1

MAK-UNK-3f402c2b-21
0.398

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O=C(CCl)N1CC2CC1CN2Cc1cc(Cl)cc2ccccc12

DAR-DIA-3e9bbd81-1
0.396

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O=C(CCl)N1CC2CC1CN2Cc1ncc(Cc2ccccc2)s1

MAK-UNK-ec98eaf6-2
0.394

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O=C(NCc1ccc(Cl)cc1CN1CC2CC1CN2C(=O)CCl)[C@@H]1CCCOC1

MAK-UNK-5d2caa6f-23
0.389

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

DAR-DIA-3e9bbd81-4
0.386

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N#Cc1cc(CN2CC3CC2CN3C(=O)CCl)c2cccc(S(N)(=O)=O)c2c1

DAR-DIA-3e9bbd81-8
0.385

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O=C(NCCN1CC2CC1CN2C(=O)CCl)c1cccc2ccccc12

MAK-UNK-ec98eaf6-19
0.384

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

SAD-SAT-581007d4-10
0.383

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O=C(NCc1ccc(C#CBr)cc1)N1CCOCC1

PAT-GYR-359dbb24-2
0.375

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O=C(CCl)N1CC2CC1CN2Cc1cc(Cl)cc2cnccc12

MAK-UNK-5d2caa6f-6
0.374

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O=C1Cc2c(cccc2CN2CC3CC2CN3C(=O)CCl)CCN1

MAK-UNK-10799360-21
0.373

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

MAK-UNK-bae89c02-3
0.370

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COc1cc(CN2CC3CC2CN3C(=O)CCl)c2ccccc2c1

MAK-UNK-ec98eaf6-24
0.370

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C#Cc1ccc(CNC(=O)N2CCOCC2)cc1

PAT-GYR-359dbb24-1
0.368

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N#Cc1ccc(CNC(=O)N2CCOCC2)cc1

AAR-POS-d2a4d1df-21
0.368

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O=C(CCl)N1CCN(Cc2cc(Cl)ccc2CNC(=O)N2CCOCC2)CC1

STU-CHA-6cae54d3-1
0.366

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N#Cc1cc(CN2CC3CC2CN3C(=O)CCl)c2ccccc2c1

DAR-DIA-3e9bbd81-2
0.366

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CCNc1cccc(C#N)c1CN1CC2CC1CN2C(=O)CCl

MAK-UNK-ec98eaf6-10
0.366

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CCNc1ccc(C#N)cc1CN1CC2CC1CN2C(=O)CCl

MAK-UNK-ec98eaf6-21
0.366

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CC(=O)N1CCCc2cccc(CN3CC4CC3CN4C(=O)CCl)c2C1

MAK-UNK-10799360-20
0.365

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NS(=O)(=O)CCc1ccccc1CN1CC2CC1CN2C(=O)CCl

MAK-UNK-bae89c02-4
0.365

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CC(=O)NCCc1c[nH]c2c(CN3CC4CC3CN4C(=O)CCl)cccc12

MAK-UNK-ec98eaf6-47
0.364

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O=C(CCl)N1CC2CC1CN2Cc1nc(-c2cccs2)no1

MAK-UNK-5d2caa6f-7
0.360

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CCNc1ncc(C#N)cc1CN1CC2CC1CN2C(=O)CCl

MAK-UNK-ec98eaf6-22
0.360

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Nc1nc(CN2CC3CC2CN3C(=O)CCl)ncc1Cc1ccccc1

MAK-UNK-ec98eaf6-7
0.359

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O=C(NCCN1CC2CC1CN2C(=O)CCl)c1cccnc1

MAK-UNK-ec98eaf6-20
0.357

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CNC(=O)c1ccc(C#N)cc1CN1CC2CC1CN2C(=O)CCl

MAK-UNK-10799360-22
0.356

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

MAK-UNK-3f402c2b-7
0.356

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O=C(NCc1ccc(C#Cc2ccccc2)cc1)N1CCOCC1

PAT-GYR-de8eec61-4
0.355

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NC(=O)CCCC(Cl)C(=O)N1CC2CC1CN2Cc1cccc(F)c1

MAK-UNK-10799360-28
0.353

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N#Cc1ccc(CNC(=O)N2CCOCC2)c(CN2CCN(C(=O)CCl)CC2)c1

TAM-UNI-d1c3dd9f-1
0.352

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N#Cc1ccc(CNC(=O)N2CCOCC2)c(CN2CCN(C(=O)CCl)CC2)c1

DAR-DIA-fb20be43-16
0.352

View
NS(=O)(=O)CCNc1ncccc1CN1CC2CC1CN2C(=O)CCl

MAK-UNK-10799360-6
0.352

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NC(=O)C#Cc1ccc(CNC(=O)N2CCOCC2)cc1

PAT-GYR-359dbb24-4
0.352

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COCCc1ccc(Cl)cc1CN1CC2CC1CN2C(=O)CCl

MAK-UNK-ec98eaf6-17
0.350

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Cc1cccc(C#Cc2ccc(CNC(=O)N3CCOCC3)cc2)c1

PAT-GYR-de8eec61-5
0.350

View
O=C(NCc1ccc(C#Cc2cccc(CCO)c2)cc1)N1CCOCC1

PAT-GYR-de8eec61-6
0.350

View
N#Cc1cnc(CNC(=O)N2CCOCC2)c(CN2CCN(C(=O)CCl)CC2)c1

DAR-DIA-fb20be43-17
0.349

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O=C(CCl)N1Cc2ccccc2[C@H](c2cc(F)cnc2CNC(=O)N2CCOCC2)C1

DAR-DIA-caba39e3-13
0.348

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N#Cc1cnc(CCO)cc1CN1CC2CC1CN2C(=O)CCl

MAK-UNK-ec98eaf6-16
0.347

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

DAR-DIA-3e9bbd81-10
0.346

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N#Cc1cnc(CNC(=O)N2CCOCC2)c([C@@H]2CN(C(=O)CCl)Cc3ccccc32)c1

DAR-DIA-caba39e3-12
0.345

View
O=C(C#Cc1ccc(CNC(=O)N2CCOCC2)cc1)NCc1ccccc1

PAT-GYR-de8eec61-1
0.343

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COC(=O)C#Cc1ccc(CNC(=O)N2CCOCC2)cc1

PAT-GYR-359dbb24-3
0.340

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CCNc1ncc(OC)cc1CN1CC2CC1CN2C(=O)CCl

MAK-UNK-ec98eaf6-23
0.340

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NS(=O)(=O)c1cccc(-n2cc(CN3CC4CC3CN4C(=O)CCl)nn2)c1

MAK-UNK-10799360-29
0.339

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O=C(NCc1ccc(C#CCCO)cc1)N1CCOCC1

PAT-GYR-359dbb24-5
0.337

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CN(Cc1ccccc1)C(=O)C#Cc1ccc(CNC(=O)N2CCOCC2)cc1

PAT-GYR-de8eec61-3
0.337

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COc1cnc(CNC(=O)N2CCOCC2)c(CN2CCN(C(=O)CCl)CC2)c1

DAR-DIA-fb20be43-18
0.336

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O=C1NC(=O)C(CCC(Cl)C(=O)N2CC3CC2CN3Cc2cccc(F)c2)N1

MAK-UNK-10799360-27
0.336

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NS(=O)(=O)Cc1nc2cccc(CN3CC4CC3CN4C(=O)CCl)c2[nH]1

MAK-UNK-10799360-4
0.333

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CC(NC(=O)CCl)c1ccccc1CNC(=O)N1CCOCC1

TAM-UNI-d1c3dd9f-21
0.330

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

MAK-UNK-10799360-36
0.326

View
COc1ccc(-n2cc(CN3CC4CC3CN4C(=O)CCl)nn2)cc1

MAK-UNK-ec98eaf6-57
0.324

View
CNC(=O)C(CCN1CC2CC1CN2C(=O)CCl)Nc1ccccc1

MAK-UNK-90d0606b-1
0.324

View
O=C(NCc1ccc(C#Cc2ccccc2CO)cc1)N1CCOCC1

PAT-GYR-de8eec61-7
0.324

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

MAK-UNK-3f402c2b-2
0.323

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O=C(CC(=O)N1CCOCC1)NCc1ccccc1

GIA-UNK-3f36037a-6
0.322

View
N#Cc1cc(CN2CC3CC2CN3C(=O)CCl)c2ccc(S(N)(=O)=O)cc2c1

DAR-DIA-3e9bbd81-9
0.321

View
N#Cc1ccc(CNC(=O)N2CCOCC2)c(CN2CCC(O)CC2)c1

SAD-SAT-f25ee457-4
0.321

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

MAK-UNK-5d2caa6f-5
0.320

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

MAK-UNK-ec98eaf6-3
0.320

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

AHN-SAT-721e3e40-1
0.320

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CC(=O)NCCC1C=Nc2c(CN3CC4CC3CN4C(=O)CCl)cc(F)cc21

MAK-UNK-ec98eaf6-28
0.319

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

MAK-UNK-ec98eaf6-49
0.311

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

MAK-UNK-10799360-26
0.310

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CC(CCc1ccccc1)N1CC2CC1CN2C(=O)CCl

MAK-UNK-df1a028e-4
0.309

View
N#Cc1ccc(CNC(=O)N2CCOCC2)nc1

PET-SGC-cb83a00c-1
0.309

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

MAK-UNK-3f402c2b-9
0.309

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N#Cc1ccc(CNC(=O)N2CCOCC2)c2cc(S(N)(=O)=O)ccc12

SAD-SAT-f25ee457-2
0.308

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

MAK-UNK-3f402c2b-25
0.308

View
O=C(C#Cc1ccc(CNC(=O)N2CCOCC2)cc1)NCc1ccc(C(F)(F)F)cc1

PAT-GYR-de8eec61-2
0.308

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O=C(CCl)N1CCOCC1

MAK-UNK-f983951f-21
0.307

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

STU-CHA-0be58c98-1
0.304

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

DAR-DIA-3e9bbd81-3
0.304

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

MAK-UNK-ec98eaf6-6
0.304

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

DAR-DIA-3e9bbd81-14
0.304

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Discussion:

Contributor: Maksym Voznyy - Tue, 02 Jun 2020 23:25:47 +0000