Molecule Details

MAK-UNK-ec98eaf6-30 View Submission
CC(=O)N1[C@@H](CC(N)=O)C2C[C@]1(C(C)=O)CN2C(=O)CCl
piperazine-chloroacetamide Check Availability on Manifold
Molecular Properties
SMILES:
CC(=O)N1[C@@H](CC(N)=O)C2C[C@]1(C(C)=O)CN2C(=O)CCl
MW: 315.1
Fraction sp3: 0.69
HBA: 4
HBD: 1
Rotatable Bonds: 4
TPSA: 100.78
cLogP: -0.74
Covalent Warhead: ✔️
Covalent Fragment: ✔️

Ketones

Ketone

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

MED-COV-4280ac29-15

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CC(=O)[C@@H]1C2C[C@@](CC(N)=O)(CN2C(=O)CCl)N1C(C)=O

MAK-UNK-ec98eaf6-31
0.441

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

MAK-UNK-ec98eaf6-29
0.368

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CC(=O)N1CCN(C(=O)CCl)C[C@@H]1CC(N)=O

DAN-PUR-3907f623-1
0.300

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

MAK-UNK-10799360-3
0.284

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CC(=O)[C@@H]1CN(C(=O)CCl)C[C@H](CC(N)=O)N1C(C)=O

DAN-PUR-3907f623-2
0.274

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CC(=O)N1CC2CC1CN2C(=O)CCl

MAK-UNK-3f402c2b-29
0.266

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N#CC1CN(C(=O)CCl)C1O

ASH-UNK-e28bb067-9
0.250

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CCC1OCCN1C(=O)CCl

SAD-SAT-d8079f6f-2
0.239

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CC1CN(C(=O)CCl)C(C)O1

SAD-SAT-d8079f6f-1
0.238

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CC(=O)N1CCN(C(=O)CCl)CC1

AAR-POS-0daf6b7e-21
0.233

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Cc1cccc(C23CC(c4ccccc42)N(C(=O)CCl)C3)c1

MAK-UNK-ec98eaf6-42
0.233

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CC1CCCCN1C(=O)CCl

MAK-UNK-f983951f-27
0.227

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O=C(CCl)N1CCCC2CCCCC21

MAK-UNK-f983951f-12
0.225

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Cc1ccncc1C1C(=O)N(c2cccc(C#N)c2)CCN1C(=O)CCl

MIC-UNK-df342a3f-2
0.224

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NC(=O)C1CCN(C(=O)CCl)CN1

MAK-UNK-704ed37c-14
0.224

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

STU-CHA-0be58c98-1
0.222

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NC(=O)C1CC2(CC3CC2N(C(=O)CCl)C3)CC1c1ccccc1

MAK-UNK-ec98eaf6-12
0.222

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Nc1cccc(C23CC(c4ccccc42)N(C(=O)CCl)C3)c1

MAK-UNK-ec98eaf6-39
0.220

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CC(=O)C(=O)N1CCN(C(=O)CCl)CC1

MAK-UNK-987948f6-5
0.219

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NC(=O)C1CCN(C(=O)CCl)OC1

MAK-UNK-704ed37c-15
0.217

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NC(=O)C1CCN(C(=O)CCl)CC1

MAK-UNK-750cfbcc-1
0.215

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

MAK-UNK-10799360-5
0.215

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O=C(CCl)N1CCC1

MAK-UNK-95198336-3
0.214

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NC(=O)C1CCCN(C(=O)CCl)C1

SAD-SAT-65574d3f-6
0.214

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

SAD-SAT-c989feaa-5
0.213

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O=C(CCl)N1CC2(c3ccccc3)CC1c1ccccc12

MAK-UNK-3f402c2b-23
0.212

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CS1=NC(CC(=O)N2CCN(C(=O)CCl)CC2)C=C1

SAD-SAT-1b030f84-4
0.211

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O=C(CCl)N1CNC1

MAK-UNK-95198336-4
0.211

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N#Cc1cccc(C23CC(c4ccccc42)N(C(=O)CCl)C3)c1

MAK-UNK-ec98eaf6-40
0.211

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

MAK-UNK-3f402c2b-10
0.210

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NC(=O)N1CCN(C(=O)CCl)CC1

MAK-UNK-704ed37c-11
0.210

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Cc1cc(C2(N3CCN(C(=O)CCl)CC3)CC(C(N)=O)C2)c[nH]c1=O

STU-CHA-545e7bd3-2
0.209

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Cc1ccc(C(=O)N2CCN(C(=O)CCl)C(CC(=N)N)C2)cc1

SEL-UNI-cd366922-1
0.207

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

MAK-UNK-ec98eaf6-45
0.207

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CC1CCN(C(=O)CCl)CC1

SAD-SAT-d8079f6f-4
0.206

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

MAK-UNK-ec98eaf6-47
0.206

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NC(=O)C1CCN(C(=O)CCl)CO1

MAK-UNK-704ed37c-16
0.206

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O=C(CCl)N1CCC2(CC1)OCCO2

SAD-SAT-65574d3f-5
0.206

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CC1(C)CN(C(=O)C2CCN(C(=O)CCl)CC2)CC1N

YOI-UNK-15f562e8-2
0.205

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CC(C#N)C(C(=O)N1CCN(C(=O)CCl)CC1)S(N)(=O)=O

SAD-SAT-89668ff1-8
0.205

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

MAK-UNK-ec98eaf6-44
0.205

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N#Cc1cccc(N2CCN(C(=O)CCl)C(c3cccnc3)C2=O)c1

MIC-UNK-df342a3f-1
0.204

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O=C(CCl)N1CNO1

MAK-UNK-95198336-8
0.203

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N#CC1CN(C(=O)CCl)C1

MAK-UNK-95198336-9
0.203

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N#CC1C=CN(C(=O)CCl)O1

MAK-UNK-6c8f5f75-4
0.203

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N#CC1C=CN(C(=O)CCl)C1

MAK-UNK-6c8f5f75-3
0.203

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Cc1cccc(CN2CC3CC2CN3C(=O)CCl)c1

MAK-UNK-3f402c2b-3
0.202

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

MED-COV-4280ac29-13
0.202

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O=C(c1ccc[nH]1)N1CC2CCCN(C(=O)CCl)C2C1

TIM-UNK-6bd61028-1
0.202

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

MAK-UNK-10799360-20
0.202

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CC(=O)OCc1ccc(C2CCN(C(=O)CCl)CO2)cc1

NIM-UNI-43fe0159-10
0.200

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

MAK-UNK-ec98eaf6-18
0.200

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

MAK-UNK-bae89c02-3
0.200

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

DAN-LON-a5fc619e-2
0.200

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

MAK-UNK-df1a028e-8
0.200

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Cc1cccc(C2(N3CCN(C(=O)CCl)CC3)CC(C(N)=O)C2)c1

STU-CHA-07310c75-1
0.200

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O=C(CCl)N1C=NOC1

ASH-UNK-e28bb067-5
0.200

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NC(=O)C1CCN(C(=O)CCl)CS1

MAK-UNK-704ed37c-17
0.200

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CC(=O)NCCc1c[nH]c2c1NC(=O)C1CC3(CN(C(=O)Cl)CCN3CC(=N)N)SC21

JOH-CHE-3504ac3d-1
0.198

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

MAK-UNK-ec98eaf6-10
0.198

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NC(=O)C1CC2(CCCN(C(=O)CCl)C2)CC1c1ccccc1

MED-COV-4280ac29-27
0.198

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Cc1cc(C2(N3CCN(C(=O)CCl)CC3)CC(C(N)=O)C2)cc(=O)[nH]1

STU-CHA-545e7bd3-1
0.198

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

MAK-UNK-ec98eaf6-3
0.198

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NC(=O)CCN(C(=O)CCl)C1CCS(=O)(=O)C1

DAN-PUR-6788a628-2
0.197

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N#CC1CN(C(=O)CCl)O1

MAK-UNK-95198336-10
0.197

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N#CC1CCN(C(=O)CCl)CC1

MAK-UNK-6c8f5f75-1
0.197

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O=C(CCl)N1CCCCCC1

SAD-SAT-d8079f6f-5
0.197

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O=C(CCl)N1C[S+]([O-])C1

MAK-UNK-95198336-11
0.197

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CC(C1=CCN(C(=O)CCl)C=C1)C1CNC(S(C)(=O)=O)C(C#N)C1

ABI-SAT-96764fe8-1
0.196

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CC(C1=CCN(C(=O)CCl)C=C1)C1CNC(S(N)(=O)=O)C(C#N)C1

ABI-UNK-6fa18b51-1
0.196

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Cc1nnc(C2Cc3ccccc3CN2C(=O)CCl)o1

NAU-LAT-64f4b287-5
0.195

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CC(C)N(C)C(=O)[C@H]1CCN(C(=O)CCl)[C@H](CC(=O)Nc2cccnc2)C1

THO-SYG-f9b2970d-5
0.194

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

MAK-UNK-987948f6-4
0.194

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

MED-COV-4280ac29-2
0.194

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NC(=O)C1CC2(CCCN(C(=O)CCl)C2)CC1c1ccsc1

NIR-THE-99f25457-2
0.194

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O=C(CCl)N1CCCCCCC1

SAD-SAT-d8079f6f-6
0.194

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C[C@@H]1CN(C2CNc3cc(F)ccc32)CCN1C(=O)CCl

CHR-MCD-2f2b3cc8-1
0.194

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

SAD-SAT-1b030f84-9
0.193

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CC(=O)NCCc1c[nH]c2c(CCCC3CN(C(=O)CCl)CCN3C(C)=O)cccc12

HAN-NEW-5f56c3bc-4
0.193

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CN1CCN(C(=O)C2C[C@@H]3CC[C@H](C2)N3C(=O)CCl)CC1

ALE-SYG-bac15da4-1
0.192

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O=C(CCl)N1CCN(c2ncccn2)CC1

VIK-SYN-9a3d118a-4
0.192

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O=C(CCl)N1CCN(c2ncccn2)CC1

MAR-TRE-6a44bbf2-87
0.192

View
O=C(CCl)N1CCN(c2ncccn2)CC1

VIK-SYN-bf9c9ac8-7
0.192

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NC(=O)Cc1ccccc1C1CN(C(=O)CCl)Cc2ccccc21

MIH-UNI-e573136b-9
0.191

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NC(=O)Cc1ccccc1C1CN(C(=O)CCl)Cc2ccccc21

NIR-THE-c331be7a-4
0.191

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O=C(CCl)N1CC2CC1CN2Cc1cccc(Cl)c1

DAN-LON-a5fc619e-8
0.190

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

MAK-UNK-3f402c2b-9
0.190

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

MAK-UNK-df1a028e-6
0.190

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O=C(CCl)N1CCS(=O)(=O)CC1

SAD-SAT-bc31ec01-2
0.190

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Cc1ccccc1C1c2ccccc2CN(C(=O)CCl)C1Cc1cccnc1

DAV-CRI-1c77f7a9-5
0.190

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CC(C)N(C)C(=O)C1CC2CC1CN2C(=O)CCl

MAK-UNK-3f402c2b-28
0.190

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O=C(CCl)N1COC1

MAK-UNK-95198336-7
0.190

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O=C(CCl)N1CSC1

MAK-UNK-95198336-6
0.190

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CC(C)N1CCN(C(=O)CCl)[C@H](CC(=O)Nc2cccnc2)C1

THO-SYG-f9b2970d-1
0.189

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O=C(CCl)N1CCN(C2CCS(=O)(=O)C2)CC1

SAD-SAT-5b1897b2-6
0.189

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CC(C)N(C)C(=O)C1CCN(C(=O)CCl)CC1

VIR-GIT-7b3d3065-3
0.189

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CC(C)N(C)C(=O)C1CCN(C(=O)CCl)CC1

AAR-POS-0daf6b7e-19
0.189

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

MAK-UNK-ec98eaf6-14
0.189

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

DAN-LON-a5fc619e-10
0.189

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CCNC(=O)N1CCN(C(=O)CCl)CC1

VIK-SYN-bf9c9ac8-2
0.188

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Discussion:

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