Molecule Details

DAR-DIA-3e9bbd81-2 View Submission
N#Cc1cc(CN2CC3CC2CN3C(=O)CCl)c2ccccc2c1
piperazine-chloroacetamide Check Availability on Manifold
Molecular Properties
SMILES:
N#Cc1cc(CN2CC3CC2CN3C(=O)CCl)c2ccccc2c1
MW: 339.11
Fraction sp3: 0.37
HBA: 3
HBD: 0
Rotatable Bonds: 3
TPSA: 47.34
cLogP: 2.74
Covalent Warhead: ✔️
Covalent Fragment: ✔️

O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1

MED-COV-4280ac29-31

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CN1CCCc2ccc(S(N)(=O)=O)cc21

AAR-POS-d2a4d1df-4

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O=C(CCl)N1CC2CC1CN2Cc1cc(Cl)cc2ccccc12

DAR-DIA-3e9bbd81-1
0.684

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COc1cc(CN2CC3CC2CN3C(=O)CCl)c2ccccc2c1

MAK-UNK-ec98eaf6-24
0.658

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

DAR-DIA-3e9bbd81-9
0.643

View
O=C(CCl)N1CC2CC1CN2Cc1cccc2ccccc12

MAK-UNK-3f402c2b-14
0.618

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

DAR-DIA-3e9bbd81-8
0.586

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

MAK-UNK-ec98eaf6-21
0.571

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

MAK-UNK-10799360-22
0.560

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

DAR-DIA-fb20be43-6
0.537

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

MAK-UNK-ec98eaf6-22
0.529

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

DAR-DIA-3e9bbd81-6
0.489

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

MAK-UNK-bae89c02-4
0.488

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

MAK-UNK-5d2caa6f-6
0.477

View
O=C(CCl)N1CC2CC1CN2Cc1cc(O)ccc1O

MAK-UNK-df1a028e-1
0.463

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

MAK-UNK-ec98eaf6-16
0.461

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

MAK-UNK-ec98eaf6-25
0.460

View
O=C(C(F)Cl)N1CC2CC1CN2Cc1cccc2ccccc12

MAK-UNK-90d0606b-7
0.460

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Cc1cccc(CN2CC3CC2CN3C(=O)CCl)c1

MAK-UNK-3f402c2b-3
0.457

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

DAR-DIA-3e9bbd81-4
0.457

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

DAR-DIA-3e9bbd81-10
0.457

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

MAK-UNK-bae89c02-3
0.456

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O=C(CCl)N1CC2CC1CN2Cc1cccs1

MAK-UNK-3f402c2b-26
0.450

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O=C(CCl)N1CC2CC1CN2Cc1cccc(Cl)c1

DAN-LON-a5fc619e-8
0.444

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

MAK-UNK-ec98eaf6-10
0.435

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CCNc1ncc(OC)cc1CN1CC2CC1CN2C(=O)CCl

MAK-UNK-ec98eaf6-23
0.435

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

MAK-UNK-df1a028e-8
0.430

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

MAK-UNK-ec98eaf6-19
0.424

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O=C(CCl)N1CC2CC1CN2Cc1ccsc1

MAK-UNK-3f402c2b-22
0.420

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COCCc1ccc(Cl)cc1CN1CC2CC1CN2C(=O)CCl

MAK-UNK-ec98eaf6-17
0.418

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O=C(CCl)N1CC2CC1CN2Cc1ccc(Cl)s1

MAK-UNK-3f402c2b-16
0.415

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

MAK-UNK-5d2caa6f-7
0.413

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

MAK-UNK-10799360-21
0.411

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O=C(CCl)N1CC2CC1CN2Cc1ccc(Br)s1

MAK-UNK-3f402c2b-21
0.410

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

MAK-UNK-df1a028e-6
0.410

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O=C(CCl)N1CC2CC1CN2Cc1cnc(Cc2ccccc2)s1

MAK-UNK-ec98eaf6-11
0.409

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

MAK-UNK-10799360-4
0.408

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

MAK-UNK-10799360-6
0.402

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

SAD-SAT-581007d4-9
0.400

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

MAK-UNK-5d2caa6f-23
0.398

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Nc1nc(CN2CC3CC2CN3C(=O)CCl)ncc1Cc1ccccc1

MAK-UNK-ec98eaf6-7
0.396

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O=C(CCl)N1CC2CC1CN2Cc1ncc(Cc2ccccc2)s1

MAK-UNK-ec98eaf6-2
0.389

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

MAK-UNK-10799360-20
0.388

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

MAK-UNK-ec98eaf6-47
0.386

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

MAK-UNK-10799360-12
0.379

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

MAK-UNK-ec98eaf6-14
0.378

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

SAD-SAT-581007d4-10
0.378

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

MAK-UNK-3e0761f8-10
0.376

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

DAR-DIA-fb20be43-2
0.375

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

DAR-DIA-3e9bbd81-7
0.375

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

MAK-UNK-10799360-10
0.375

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

MAK-UNK-10799360-8
0.374

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O=C(CCl)N1CC2CC1CN2S(=O)(=O)c1ccc(Cc2cccc3ccccc23)cc1

MAK-UNK-10799360-35
0.374

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

MAK-UNK-90d0606b-1
0.372

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

MAK-UNK-10799360-17
0.371

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

MAK-UNK-10799360-23
0.369

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

MAK-UNK-10799360-19
0.366

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

MAK-UNK-3f402c2b-13
0.363

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

DAR-DIA-3e9bbd81-5
0.360

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

MAK-UNK-10799360-29
0.359

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

DAR-DIA-3e9bbd81-13
0.358

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

MAK-UNK-10799360-16
0.357

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

MAK-UNK-ec98eaf6-57
0.357

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

MAK-UNK-3f402c2b-6
0.356

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

MAK-UNK-ec98eaf6-51
0.350

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

MAK-UNK-ec98eaf6-28
0.349

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

MAK-UNK-ec98eaf6-15
0.349

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

MAK-UNK-10799360-32
0.345

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

PAU-UNI-19862c28-1
0.341

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

DAR-DIA-fb20be43-8
0.341

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

MAK-UNK-ec98eaf6-20
0.337

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

MAK-UNK-ec98eaf6-53
0.330

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

DAR-DIA-fb20be43-7
0.330

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

MAK-UNK-3f402c2b-25
0.329

View
COc1ccc(N2CC3CC2CN3C(=O)CCl)cc1

MAK-UNK-3f402c2b-27
0.326

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O=C(CCl)N1CC2CC1CN2C(c1ccccc1)c1ccccc1

MAK-UNK-df1a028e-9
0.326

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

MAK-UNK-3f402c2b-29
0.324

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

PEI-IMP-e4a008a2-1
0.322

View
N#Cc1ccc(/C=C/C2=CC(N3CC4CC3CN4C(=O)CCl)OC2=O)cc1

MAK-UNK-90d0606b-4
0.320

View
O=C(CCl)N1CC2CC1CN2S(=O)(=O)c1ccccc1F

MAK-UNK-3f402c2b-11
0.319

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

MAK-UNK-5d2caa6f-3
0.319

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

MAK-UNK-ec98eaf6-52
0.318

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

MAK-UNK-3f402c2b-7
0.318

View
CC(CCc1ccccc1)N1CC2CC1CN2C(=O)CCl

MAK-UNK-df1a028e-4
0.315

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

MAK-UNK-3f402c2b-2
0.315

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

MAK-UNK-ec98eaf6-4
0.315

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

MAK-UNK-5d2caa6f-5
0.312

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

MAK-UNK-3f402c2b-1
0.311

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

MAK-UNK-3e0761f8-9
0.309

View
CCNc1ncc(C#N)cc1CC1CC2CC1CN2C(=O)CCl

MAK-UNK-ec98eaf6-37
0.307

View
NS(=O)(=O)c1ccc2c(c1)N(CCCN1CC3CC1CN3C(=O)CCl)CCC2

MAK-UNK-10799360-30
0.306

View
O=C(CCl)N1CC2CC1CN2C(c1ccccc1)C1CCCCC1

MAK-UNK-5d2caa6f-4
0.305

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

MAK-UNK-10799360-36
0.304

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

MAK-UNK-ec98eaf6-13
0.304

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

MAK-UNK-3f402c2b-4
0.302

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

MAK-UNK-5d2caa6f-12
0.301

View
O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1

AAR-POS-d2a4d1df-40
0.300

View
O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1

MED-COV-4280ac29-31
0.300

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

MAK-UNK-3f402c2b-9
0.300

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

AHN-SAT-721e3e40-1
0.299

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

MAK-UNK-ec98eaf6-3
0.299

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N#Cc1cccc(CC2CC3CCC(C2)N3C(=O)CCl)c1

MAK-UNK-10dfa458-41
0.298

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Discussion:

Contributor: Daren Fearon, Diamond Light Source - Sun, 31 May 2020 03:33:59 +0000