Molecule Details

MAR-TRE-14ce9fd6-17 View Submission
N#CCN(CC#N)C(=O)CSc1ccccc1
Molecular Properties
SMILES:
N#CCN(CC#N)C(=O)CSc1ccccc1
MW: 245.06
Fraction sp3: 0.25
HBA: 4
HBD: 0
Rotatable Bonds: 5
TPSA: 67.89
cLogP: 1.65
Covalent Warhead: ✔️
Covalent Fragment: ✗
Source
Mcule: MCULE-2225161722
MolPort: MolPort-002-224-815

N-C-Hal or cyano methyl

too many cyano Groups (>1)

cyanamide

N#CCSCC(=O)Nc1ccccc1

MAR-TRE-14ce9fd6-61
0.279

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C#CCN(CC#N)S(=O)(=O)c1ccccc1

MAK-UNK-be3f299e-4
0.262

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c1ccc(SCCN2CCOCC2)cc1

AAR-POS-0daf6b7e-28
0.258

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O=C(CSc1ccccc1)NCCCNC(=O)[C@@H]1CCCc2ccccc21

AAR-UNI-c25c2f1e-1
0.256

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N#Cc1cccnc1SCC(=O)Nc1ccccc1

MAR-TRE-1c920f6f-42
0.243

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CC(C)N(C(=O)CCl)c1ccccc1

SAD-SAT-d8079f6f-10
0.241

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Cc1c(C(=O)Nc2ccccc2)cnc2nc(SCC#N)nn12

MAR-TRE-a3327163-66
0.238

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NCC(CC(=O)O)c1ccccc1

VLA-UNK-b5cf542b-1
0.236

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N#C[C@H](c1ccccc1)N1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-92
0.235

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CN(C(=O)CCl)c1ccccc1

SAD-SAT-d8079f6f-8
0.232

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CCN1CCN(CC(=O)C(C#N)c2ccccc2)CC1

MAR-TRE-0fda4e82-25
0.232

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N#CC1(c2ccccc2)CCC(=O)N1CCO

MAR-TRE-0fda4e82-92
0.232

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N#CCNC(=O)c1ccccc1S(N)(=O)=O

WIL-NOV-649f4ed0-4
0.231

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CN1CCN(CC(=O)C(C#N)c2ccccc2)CC1

MAR-TRE-0fda4e82-27
0.229

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N#CC(C(=O)CN1CCOCC1)c1ccccc1

MAR-TRE-0fda4e82-37
0.229

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N#CCC(=O)N1CCN(CCc2ccccc2)CC1

MAR-TRE-0fda4e82-52
0.229

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Cc1ccc(C#N)c(SCC(=O)O)n1

MAR-TRE-a3327163-24
0.226

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Cc1ccncc1N(CC#N)C(=O)Cc1cccc(Cl)c1

PET-UNK-bbe8d7ff-2
0.225

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CCN(C(=O)CCl)c1ccccc1

SAD-SAT-d8079f6f-7
0.224

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N#CCSc1nc(S(=O)(=O)c2ccccc2)c(Cl)s1

MAR-TRE-1c920f6f-2
0.222

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O=C(CCl)N1CCN(Cc2ccccc2)CC1

DRR-IMP-38dce17f-3
0.222

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O=C(CCl)N1CCN(Cc2ccccc2)CC1

MAK-UNK-7c9d1431-24
0.222

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N#CCCn1cc(CO)c(-c2ccccc2)n1

MAR-TRE-0fda4e82-78
0.221

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CC(C)(C)CC(=O)C(C#N)C(=O)Nc1ccccc1

JOH-UNI-c7afdb96-12
0.221

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O=C(NCCSc1ccccc1)NCc1nc2ccccc2[nH]1

AAR-UNI-c25c2f1e-58
0.220

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N#Cc1cnc(SCC(=O)NCCc2ccccc2)nc1N

MAR-TRE-0fda4e82-1
0.220

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CC1CN(CC(=O)C(C#N)c2ccccc2)CC(C)O1

MAR-TRE-0fda4e82-57
0.219

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N#CCn1c(=O)oc2ccccc21

MAR-TRE-1c920f6f-23
0.219

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C=CC(=O)N1CCN(Cc2ccccc2)CC1

SAD-SAT-1f400d17-1
0.219

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O=C(S)C1CCN(Cc2ccccc2)CC1

GIA-UNK-5ec6c2b8-3
0.219

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CCc1nc(SCC(=O)c2ccccc2)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-40
0.215

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CCc1nc(SCC(=O)NCc2ccccc2)[nH]c(=O)c1C#N

MAR-TRE-a3327163-36
0.214

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CCOc1ccc(C(=O)CC#N)cc1

MAR-TRE-0fda4e82-97
0.213

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CC(=O)Nc1ccc(NCCC#N)cc1

MAR-TRE-6c5ef77a-62
0.213

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C/C(O)=C(/C#N)C(=O)Nc1ccccc1

JOH-SUS-bab12148-1
0.213

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N#Cc1ccc(CSCC(=O)O)cc1

MAR-TRE-14ce9fd6-62
0.213

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Cc1cc(C)c(C#N)c(SCC(=O)OCc2ccccc2)n1

MAR-TRE-1c920f6f-81
0.212

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N#Cc1cc(C(=O)Nc2ccccc2)c(N)nc1SCC(N)=O

MAR-TRE-0fda4e82-84
0.210

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CC(=O)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-2
0.210

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Oc1ccccc1

RAM-UNK-6a5d9687-1
0.209

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N#CCCn1nc(-c2ccccc2)cc1O

MAR-TRE-1c920f6f-73
0.209

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N#C/C(C(=O)NCc1ccccc1)=C(/O)CCl

JOH-UNI-c7afdb96-15
0.209

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C[C@@H](C(=O)Nc1cncnc1)c1ccccc1

BEN-DND-03406596-12
0.209

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C[C@H](C(=O)Nc1cncnc1)c1ccccc1

BEN-DND-03406596-11
0.209

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CC(C(=O)Nc1cncnc1)c1ccccc1

BEN-DND-03406596-4
0.209

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CC(C(=O)Nc1cncnc1)c1ccccc1

BEN-DND-93268d01-1
0.209

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N#CC(c1ccccc1)N(O)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-52
0.208

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O=C(O)CN(Cc1ccccc1)c1c[nH]nc1CCl

MAR-TRE-423310b6-70
0.208

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N#Cc1ccc(C(Cc2ccccc2)C(N)=O)cn1

MAK-UNK-9955b1f3-12
0.208

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

MAR-TRE-1c920f6f-10
0.208

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Cn1ccnc1CC(NC(=O)c1cncnc1)c1ccccc1

MAR-TRE-8190bb11-93
0.207

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N#CCCn1c(=O)n(CCC#N)c2ccccc21

MAR-TRE-a3327163-52
0.207

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N#CCN(CC#N)S(=O)(=O)Cc1ccc(Cl)cc1

MAR-TRE-1c920f6f-28
0.206

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CCOC(=O)c1c(N)c(C#N)cn1C

MAR-TRE-6c5ef77a-76
0.206

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N#CCCCN1C(=O)C(=O)c2ccccc21

MAR-TRE-0fda4e82-26
0.206

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O=C(O)c1ccc(N(Cc2ccccc2)C(=O)CCl)cc1

MAR-LAB-efb042c5-6
0.206

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O=C(CCl)N1CCC(C(c2ccccc2)c2ccccc2)CC1

MAK-UNK-6ca90168-11
0.206

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O=C(CCl)N(Cc1ccccc1Cl)c1ccccc1

MAR-LAB-ca4662a6-3
0.206

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N#Cc1cnc(SCCOc2ccccc2)nc1N

MAR-TRE-0fda4e82-34
0.205

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N#Cc1cccnc1SCC(=O)Nc1ccccc1O

MAR-TRE-1c920f6f-3
0.205

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C[C@H](NC(=O)CCCn1cncn1)c1ccc(-c2ccccc2)cc1

AAR-UNI-c25c2f1e-50
0.205

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O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)C1(CO)CC1

NJA-MAN-b8640440-21
0.205

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Cc1ccccc1NC(=O)c1cnc2nc(SCC#N)nn2c1C

MAR-TRE-0fda4e82-54
0.205

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CCc1nc(SCC(=O)NCCc2ccccc2)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-24
0.205

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CC(Br)NC(=O)Nc1ccccc1

MAX-MCD-16e3709a-1
0.203

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Cc1ccc(C#N)c(SCC(N)=O)n1

MAR-TRE-a3327163-37
0.203

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

MAR-TRE-a3327163-57
0.203

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O=C(CCl)N(c1ccccc1)C1C=CS(=O)(=O)C1

AAR-POS-0daf6b7e-1
0.203

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N#CCCn1c(CC(N)=O)nc2ccccc21

MAR-TRE-a3327163-28
0.203

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N#CC(C(=O)Nc1ccccc1)C(=O)c1cccc(Cl)c1

JOH-UNI-c7afdb96-4
0.203

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CC(=O)c1cnc2nc(SCC#N)nn2c1C

MAR-TRE-6c5ef77a-49
0.203

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N#CC(CCc1ccccc1)N1CCN(C(=O)CCl)CC1

MAK-UNK-10dfa458-39
0.203

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N#Cc1cccnc1SCC(=O)Nc1nccs1

MAR-TRE-a3327163-15
0.203

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N#Cc1cccnc1SCC(=O)N1CCc2ccccc21

MAR-TRE-1c920f6f-82
0.202

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CCc1nc(SCC(=O)OCc2ccccc2)c(C#N)cc1C

MAR-TRE-1c920f6f-96
0.202

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O=C1CCC(c2nnc(N3CCC(CO)CC3)n2CCSc2ccccc2)N1

KUS-THE-322b9b63-23
0.202

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C[C@@H](NC(=O)c1ccccc1NC(=O)CCl)c1ccccc1

MAR-TRE-6a44bbf2-57
0.200

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CC(C)N(CC#N)C(=O)CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-ba1ac7b9-6
0.200

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N#Cc1ccc(NC(=O)CSc2ccccn2)cc1

MAR-TRE-1c920f6f-75
0.200

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CCc1nc(SCC(=O)OCc2ccccc2)[nH]c(=O)c1C#N

MAR-TRE-a3327163-76
0.200

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CSc1cccc(NC(=O)CSc2ncccc2C#N)c1

MAR-TRE-14ce9fd6-37
0.200

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N#CC(C(=O)Nc1ccccc1)C(=O)c1cccs1

JOH-UNI-c7afdb96-3
0.200

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NCN(C(=O)CCl)c1ccc(F)cc1

MAK-UNK-e0fdfe28-1
0.200

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N#Cc1ccc(-c2ccccc2)nc1SCc1ccc(C(=O)O)cc1

MAR-TRE-14ce9fd6-48
0.200

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

DAR-DIA-3e9bbd81-11
0.200

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N#CC(c1ccccc1)N(O)c1cncnc1

MAR-TRE-85681e92-75
0.200

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O=C(CSc1ccccn1)N(c1ccncc1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-45
0.200

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N#Cc1c(NC(=O)CSc2ncn(-c3ccccc3)n2)sc2c1CCCC2

MAR-TRE-14ce9fd6-67
0.198

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Cc1ccnn1CC(=O)NCC(NC(=O)C(C)C#N)c1ccccc1

BAR-COM-0f94fc3d-7
0.198

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N#Cc1cnc(SCC(=O)N2CCc3ccccc32)nc1N

MAR-TRE-0fda4e82-5
0.198

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CC(NC(=O)NC(Cc1nccn1C)c1ccccc1)c1ncco1

BAR-COM-4e090d3a-28
0.198

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Cc1nnc(NC(=O)CSc2ncccc2C#N)s1

MAR-TRE-6c5ef77a-26
0.198

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N#Cc1cccnc1SCC(=O)Nc1ccccc1F

MAR-TRE-1c920f6f-74
0.198

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C=C(CN(C)C)C(=O)N1Cc2ccccc2C(c2ccccc2)C1

REN-UFA-aaaed2d6-3
0.198

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O=C(NCC(=O)N1CCN(Cc2ccccc2)CC1)c1cncnc1

MAR-TRE-66ac689e-34
0.198

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O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)C1(O)CC1

NJA-MAN-b8640440-6
0.198

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O=C(CSc1ccccn1)N(c1ncccn1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-68
0.198

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CCNc1ccc(C#N)cc1NC(=O)Nc1ccccc1

PET-SGC-0f1d26ed-2
0.197

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CC(=O)N1CCN(Cc2cccc(C#N)c2)CC1

PAT-UNK-b2d83456-1
0.197

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O=C(SCF)C1CCN(C(=O)c2ccccc2)CC1

GIA-UNK-995df016-10
0.197

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Sat, 25 Jul 2020 15:42:23 +0000