Molecule Details

DRV-UNK-7620afc8-1 View Submission
CN(c1nccnc1C#N)S(C)(=O)=O
Molecular Properties
SMILES:
CN(c1nccnc1C#N)S(C)(=O)=O
MW: 212.234
Fraction sp3: 0.29
HBA: 5
HBD: 0
Rotatable Bonds: 2
TPSA: 86.95
cLogP: -0.25592
Covalent Warhead: ✔️
Covalent Fragment: ✔️
Source
Enamine BB: BBV-82785512
Mcule: MCULE-2040456670

Hetero_hetero

CC(=O)NC(CC(N)=O)C(=O)NCC#CBr

AAR-POS-d2a4d1df-43

View

CS(=O)(=O)C1=C(C#N)C1

MAK-UNK-95198336-17
0.244

View
CS(=O)(=O)c1ccc(C(F)(F)F)c(C#N)n1

ABI-SAT-ddc50085-4
0.241

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CN(Cc1ccnc(C#N)n1)C(=O)CCl

MAK-UNK-72659d64-8
0.231

View
N#Cc1nc1=O

MAK-UNK-4b073b5c-6
0.225

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CN(C(=O)CCl)c1ccnc(C#N)n1

MAK-UNK-72659d64-5
0.222

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CS(=O)(=O)Nc1ccc(Oc2ncccc2C#N)cc1

IND-SYN-64980207-1
0.211

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CS(=O)(=O)Nc1ccc(Oc2ncccc2C#N)cc1

IND-SYN-6c8299e8-11
0.211

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CS(=O)(=O)C1=C(Cl)CC(C#N)C1

ABI-SAT-128a7dc3-7
0.208

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CCNc1ncc(C#N)cc1CCNS(C)(=O)=O

BEN-DND-362d364a-6
0.206

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CCNc1ncc(C#N)cc1CCNS(C)(=O)=O

PET-SGC-90aed325-1
0.206

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N#Cc1ncccn1

AAR-POS-f650c5f2-3
0.205

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CN(C(=O)CCl)c1cnc(C#N)nc1

MAK-UNK-72659d64-7
0.203

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CN(C(=O)CCl)c1cc(N(C)C(=O)CCl)nc(C#N)n1

MAK-UNK-72659d64-14
0.203

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Cc1cccc(CC(=O)Nc2cccnc2C#N)c1

AGN-NEW-c7b24fe3-3
0.203

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COc1nc(C#N)c(N(C)C)o1

MAR-TRE-6c5ef77a-98
0.200

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CS(=O)(=O)NCc1cc(C#N)cnc1N

MAR-UNI-9d4da90d-2
0.200

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CSc1ccnc(C#N)n1

MAK-UNK-ed378e62-7
0.200

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Cc1ccncc1NC(=O)Nc1cc(C#N)cnc1CCNS(C)(=O)=O

TRY-UNI-1fd04853-3
0.198

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CN(c1ccnc(C#N)n1)c1cccs1

MAK-UNK-ed378e62-22
0.197

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Cc1ccnc(C#N)n1

MAK-UNK-ed378e62-1
0.196

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CCNc1ncc(C#N)cc1N(C)c1ccc(S(N)(=O)=O)cc1

GAB-REV-df64cf17-17
0.195

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CS(=O)(=O)C1CC1C#N

MAK-UNK-95198336-13
0.191

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CC1C(C#N)C1S(C)(=O)=O

ABI-SAT-3cb25904-5
0.191

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N#Cc1ncc[nH]1

AAR-POS-f650c5f2-2
0.191

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CN(C(=O)CCl)c1cnc(C#N)nc1N(C)C(=O)CCl

MAK-UNK-72659d64-13
0.191

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N#CC1=NCC1

ABI-SAT-95eab675-4
0.190

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CN(c1cnc(C#N)nc1)c1cccs1

MAK-UNK-ed378e62-36
0.190

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CS(=O)(=O)CC#N

MAK-UNK-95198336-15
0.190

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CN(Cc1cnc(C#N)nc1)C(=O)CCl

MAK-UNK-72659d64-6
0.190

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N#Cc1nc(N)ncc1S(=O)(=O)C1CCN(C(=O)CCl)CC1

SAD-SAT-89668ff1-9
0.190

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CN(c1cncnc1)c1cnc(C#N)nc1

MAK-UNK-ed378e62-43
0.190

View
N#Cc1ncccc1NC(=O)Cc1cccc(Cl)c1

AGN-NEW-c7b24fe3-4
0.189

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CS(=O)(=O)NCCc1ccc(C#N)cc1NC(=O)Nc1cccnc1

WAR-XCH-6eb0722e-1
0.188

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CC(C)N(C)c1ncnc2c1cnn2C

AAR-POS-0daf6b7e-40
0.188

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Cc1cnc(C#N)nc1

MAK-UNK-ed378e62-2
0.188

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Cc1ccc(C#N)cc1NS(C)(=O)=O

IND-SYN-aa221fbf-1
0.186

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Cc1ccc(C#N)cc1NS(C)(=O)=O

IND-SYN-2c708b29-5
0.186

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CC(C#N)S(C)(=O)=O

ABI-SAT-e641dd33-1
0.186

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CNc1oc(COc2ccc(C)cc2)nc1C#N

MAR-TRE-1c920f6f-78
0.186

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CN(c1cnc(C#N)[nH]1)c1cccs1

MAK-UNK-7732b35b-32
0.185

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CN(c1ccncn1)c1ccnc(C#N)n1

MAK-UNK-ed378e62-15
0.185

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CS(=O)(=O)C1CC(C#N)C1

MAK-UNK-95198336-12
0.184

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Cc1cnc(C#N)[nH]1

MAK-UNK-7732b35b-1
0.184

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CN(CCC#N)CC(=O)Nc1ccc(S(N)(=O)=O)cc1

MAR-TRE-a3327163-68
0.183

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N#Cc1cccnc1NS(=O)(=O)Cc1ccccc1

NAU-LAT-445f63e5-4
0.183

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CN(Cc1cnc(C#N)nc1CN(C)C(=O)CCl)C(=O)CCl

MAK-UNK-72659d64-15
0.183

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Cc1ccncc1NC(=O)Nc1cncc(C#N)c1Oc1ccc(S(N)(=O)=O)cc1

CHR-SOS-363cfb78-8
0.182

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CNc1ccnc(C#N)n1

MAK-UNK-ed378e62-9
0.182

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CC(=O)NCCc1ccnc2c(CCNS(C)(=O)=O)cc(C#N)cc12

ROB-UNI-b2e39629-10
0.181

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Cc1ccncc1NC(=O)CC1(C#N)CCC1

MAT-POS-590ac91e-15
0.181

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CN(c1ccc(CNC(=O)c2cncnc2)cc1)S(C)(=O)=O

MAR-TRE-799db12b-35
0.181

View
CS(=O)(=O)NCCCc1ccc(C#N)cc1NC(=O)Nc1cccnc1

WAR-XCH-6eb0722e-3
0.180

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CN(c1ccsc1)c1ccnc(C#N)n1

MAK-UNK-ed378e62-25
0.179

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N#CC(=O)N1CCN(S(=O)(=O)C2=CC[SH]=C2)CC1

MAK-UNK-10dfa458-30
0.179

View
CS(=O)(=O)NCCc1cc(C#N)ccc1CNC(=O)N1CCCCC1

PET-SGC-0ecb2cfe-1
0.179

View
COc1ccnc(C#N)n1

MAK-UNK-ed378e62-5
0.179

View
CC(Cn1ccnc1C#N)c1cccc(Cl)c1

AAR-RCN-78cf61f7-1
0.178

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CS(=O)(=O)CCC#N

MAK-UNK-95198336-14
0.178

View
Cc1[nH]sc1C#N

ABI-SAT-27442b71-1
0.178

View
CN(c1cnc(C#N)nc1)c1ccsc1

MAK-UNK-ed378e62-37
0.177

View
COc1cnc(C#N)nc1

MAK-UNK-ed378e62-6
0.176

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CNc1cnc(C#N)nc1

MAK-UNK-ed378e62-10
0.176

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N#Cc1nccc(Cl)n1

AAR-RCN-37d0aa00-1
0.176

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COc1cnc(C#N)nc1

AAR-RCN-9c8a34f0-1
0.176

View
CSc1cnc(C#N)nc1

MAK-UNK-ed378e62-8
0.176

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CS(=O)(=O)NCCc1cc(C#N)ccc1CNC(=O)N1CCOCC1

SCO-VAN-260d9628-4
0.174

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CS(=O)(=O)C(C#N)C(F)(F)F

ABI-SAT-e641dd33-3
0.174

View
CCNc1ccc(C#N)cc1CCNS(C)(=O)=O

ROB-UNI-b2e39629-1
0.174

View
N#CC1=NCC1F

ABI-SAT-95eab675-3
0.174

View
CCNc1ccc(C#N)cc1CCNS(C)(=O)=O

ANT-DIA-b7f58f21-8
0.174

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Cn1cc(C#N)s1

ABI-SAT-95eab675-1
0.174

View
CN(c1ccc(C#N)cn1)C1CCN(C(=O)CCl)CC1

VIK-SYN-9a3d118a-8
0.173

View
N#Cc1nccc(O)n1

MAK-UNK-ed378e62-3
0.173

View
CS(=O)(=O)c1ccncc1NC(=O)Cc1cccc(C#N)c1

SAD-SAT-24589cd1-3
0.173

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CN(C(=O)Cc1cccc(Cl)c1)c1c(C#N)ncc2ccccc12

JOH-UNI-3fc3434e-9
0.172

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CN(C(=O)Cc1cccc(Cl)c1)c1c(C#N)ncc2ccccc12

JOH-UNI-ee5ed7c8-9
0.172

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N#Cc1ncccc1-c1cccc(CN2CCN(C(=O)CCl)CC2)c1

MAK-UNK-849bee6c-5
0.172

View
CN(Cc1cc(CN(C)C(=O)CCl)nc(C#N)n1)C(=O)CCl

MAK-UNK-72659d64-16
0.172

View
CN(CC(=N)N)Cc1ccc(C#N)nc1

MAK-UNK-9955b1f3-5
0.172

View
CN(CCC#N)CC(=O)Nc1nccs1

MAR-TRE-6c5ef77a-61
0.171

View
CC1CCN(C(=O)CSc2ncccc2C#N)CC1

MAR-TRE-1c920f6f-10
0.171

View
CNS(=O)(=O)CC1CCC(N(C)c2ncnc3[nH]ccc23)CC1

MAR-TRE-fffca54f-42
0.171

View
CCNc1ncc(C#N)cc1-c1ccc2c(c1)C(=O)NC2

MAK-UNK-516d8086-7
0.171

View
Cc1ccncc1NC(=O)CC(c1csc(C#N)c1)N1CCC(O)CC1

TRY-UNI-9f475305-2
0.170

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CSc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-7
0.170

View
CS(=O)(=O)C1=C(Cl)CC(CCN)=C1

ABI-SAT-128a7dc3-6
0.169

View
CC(C)N(C)C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-53
0.169

View
N#Cc1ccccc1OCCn1cncn1

MAR-TRE-0fda4e82-95
0.169

View
CCS(=O)(=O)CCSc1nc2c(cc1C#N)CCCC2

MAR-TRE-14ce9fd6-11
0.169

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CN(C)c1cnc(Cl)c(NC(=O)CC2CCCCC2)c1

SID-ELM-8b394441-18
0.169

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Cc1ccncc1C(NS(C)(=O)=O)C(=O)Nc1cccc(C#N)c1

MIC-UNK-2744a8e2-4
0.169

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Cc1c(C#N)nc2cc(Cl)cc(Cl)c2c1C(=O)N[C@H](C=O)[C@@H]1C[C@H]1CO

CLI-TLC-e39570bf-1
0.169

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Cc1c(C#N)nc2cc(Cl)cc(Cl)c2c1C(=O)N[C@H](C=O)[C@H]1C[C@@H]1CO

CLI-TLC-c32d07cb-1
0.169

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Cn1cnnc1SCc1ccc(C#N)cc1Cl

MAR-TRE-1c920f6f-22
0.167

View
CS(=O)(=O)NCCc1cscn1

ANT-DIA-b7f58f21-5
0.167

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CN(N(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1)S(C)(=O)=O

NJA-MAN-b8640440-50
0.167

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Cc1ccc(OCC(=O)Nc2ccc(C#N)cn2)cc1

PET-SGC-cb62ec31-1
0.167

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Cn1ncc(C#N)c1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-be9ff7d2-31
0.167

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Cc1nnc(C#N)s1

ABI-SAT-aa268ad7-11
0.167

View
CNc1oc(COc2ccc(Cl)cc2)nc1C#N

MAR-TRE-6c5ef77a-70
0.167

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Discussion:

Contributor: Dr Vamsi Krishna gurram - Thu, 02 Apr 2020 02:11:30 +0000