Molecule Details

MAR-TRE-0fda4e82-34 View Submission
N#Cc1cnc(SCCOc2ccccc2)nc1N
Molecular Properties
SMILES:
N#Cc1cnc(SCCOc2ccccc2)nc1N
MW: 272.07
Fraction sp3: 0.15
HBA: 6
HBD: 1
Rotatable Bonds: 5
TPSA: 84.82
cLogP: 2.1
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-2605905911
MolPort: MolPort-002-312-677

Aliphatic long chain

aniline

N#Cc1cnc(SCCCOc2ccc(Cl)cc2)nc1N

MAR-TRE-a3327163-33
0.545

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

MAR-TRE-0fda4e82-1
0.429

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CCCOc1ccc(NC(=O)CSc2ncc(C#N)c(N)n2)cc1

MAR-TRE-6c5ef77a-35
0.425

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N#Cc1cnc(SCc2nc3ccccc3c(=O)[nH]2)nc1N

MAR-TRE-a3327163-9
0.423

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N#Cc1ccc(OCCSc2ncccn2)cc1

MAR-TRE-0fda4e82-62
0.400

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N#Cc1cnc(SCC(=O)Nc2ccccc2F)nc1N

MAR-TRE-a3327163-46
0.397

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

MAR-TRE-0fda4e82-5
0.395

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N#Cc1cnc(SCC(=O)N2CCCC2)nc1N

MAR-TRE-6c5ef77a-8
0.394

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COCc1cc(C)nc(SCCOc2ccccc2)c1C#N

MAR-TRE-a3327163-72
0.385

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N#Cc1cnc(SCC(=O)Nc2nccs2)nc1N

MAR-TRE-6c5ef77a-22
0.377

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Cc1cc(C(=O)CSc2ncc(C#N)c(N)n2)c(C)n1C

MAR-TRE-6c5ef77a-1
0.364

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N#Cc1cnc(SCC(=O)N2CCc3cc(Br)ccc32)nc1N

MAR-TRE-0fda4e82-4
0.349

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N#Cc1cnc(SCC(=O)Nc2ccc(Cl)c(Br)c2)nc1N

MAR-TRE-6c5ef77a-45
0.345

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N#Cc1cnc2nc(-c3ccccc3)nn2c1N

MAT-POS-b5746674-118
0.276

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N#Cc1ccccc1OCCCCSc1ncccn1

MAR-TRE-14ce9fd6-3
0.269

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CCNc1ncc(C#N)cc1Oc1ccccc1

LIZ-THE-7023c732-2
0.256

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

MAR-TRE-0fda4e82-84
0.256

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CNc1ncc(C#N)cc1Oc1ccccc1

LIZ-THE-7023c732-1
0.250

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N#Cc1ccc(CSc2nnc(COc3ccccc3)o2)cc1

MAR-TRE-14ce9fd6-8
0.247

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Cc1nc2ncc(C#N)c(N)n2n1

MAR-TRE-6c5ef77a-81
0.239

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N#Cc1ccccc1COc1ccc(C(=O)O)cc1

MAR-TRE-14ce9fd6-63
0.237

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

MAR-TRE-1c920f6f-96
0.233

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CC(=O)N1CCOC(CNc2ncc(C#N)c(N)n2)C1

MAR-TRE-dab8f6ea-34
0.231

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N#Cc1cccnc1SCC(=O)Nc1ccccc1

MAR-TRE-1c920f6f-42
0.229

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

MAK-UNK-9955b1f3-12
0.228

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N#Cc1ccccc1COC(=O)c1ccccn1

MAR-TRE-14ce9fd6-87
0.225

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CCOc1ccc2nc(SCCC#N)nc(C)c2c1

MAR-TRE-a3327163-22
0.224

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N#Cc1ccccc1OCCCn1cncn1

MAR-TRE-0fda4e82-71
0.222

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Cc1ccnc(SCC(=O)c2ccc(C#N)cc2)n1

MAR-TRE-0fda4e82-77
0.220

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CC(=O)c1cc(C#N)c(SCc2ccccn2)nc1C

MAR-TRE-0fda4e82-12
0.218

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N#Cc1cncc(NC(=O)Nc2cccnc2)c1Oc1ccccc1

CHR-SOS-363cfb78-3
0.217

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CSc1nc(N)nc(SCc2ccccn2)c1C#N

MAR-TRE-a3327163-31
0.217

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O=C(Nc1cccnc1)Oc1ccccc1

SAN-PRS-52b81272-3
0.216

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

MAR-TRE-1c920f6f-81
0.216

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O=C(NCCOc1ccccc1)c1cc(=O)[nH]c2ccccc12

BEN-DND-7e92b6ca-5
0.216

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CCCOc1ccc(NC(=O)CSc2ncccc2C#N)cc1

MAR-TRE-6c5ef77a-58
0.215

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CCNc1ncc(C#N)cc1N(C)c1nc(-c2ccccc2)cs1

GAB-REV-df64cf17-16
0.215

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N#Cc1cc(C#N)c(SCC(=O)Nc2cccnc2Cl)nc1N

MAR-TRE-d0525fbf-93
0.215

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CSc1nc(N)nc(SCc2cccnc2)c1C#N

MAR-TRE-a3327163-67
0.214

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Nc1ccc(/N=N/c2ccccc2)c(N)n1

MAR-UCB-195bc32d-58
0.214

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Cn1c(=O)c2cc(C#N)c(N)nc2n(C)c1=O

MAR-TRE-6c5ef77a-72
0.213

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Cc1ccc(-c2nc3ncc(C#N)c(N)n3n2)cc1

MAT-POS-b5746674-119
0.212

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COc1ccc(OCCC#N)cc1

MAR-TRE-6c5ef77a-65
0.212

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Nc1ccc(SCCOc2csc(CCl)n2)c(N)c1

MAR-TRE-36bf7dba-15
0.212

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CSc1nc(N)nc(SCc2ccc(Cl)nc2)c1C#N

MAR-TRE-a3327163-90
0.212

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N#Cc1cnc2ncnn2c1N

MAR-TRE-6c5ef77a-95
0.211

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

MAR-TRE-a3327163-24
0.211

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Nc1cccc(OCc2ccccc2)c1

MAT-POS-162a9720-7
0.211

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N#CC(Nc1cnc(CCl)[nH]1)c1ccccc1

MAR-TRE-87acfbcc-71
0.211

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CCOC(=O)CC(=O)CSc1nc(-c2cccnc2)ccc1C#N

MAR-TRE-a3327163-5
0.211

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N#Cc1c[nH]nc1Cc1cccnc1

STE-UNK-dfade101-1
0.211

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N#Cc1ccc(C(NC(=O)CN)C(N)=O)cn1

MAK-UNK-9955b1f3-11
0.211

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N#Cc1cc(C(=O)Nc2ccccc2)c(NC(=O)c2cncnc2)nc1SCC(=O)O

MAR-TRE-4f781e27-98
0.210

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CN(C)CCNCCCOc1ccccc1C#N

MAR-TRE-a3327163-65
0.210

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

NAU-LAT-445f63e5-4
0.210

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CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5
0.209

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N#Cc1ccc(NCc2ccc(NC(=O)Nc3ccccc3)cn2)nc1

MAK-UNK-30aad1f1-2
0.209

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N#Cc1ccc(NCc2cncc(NC(=O)Nc3ccccc3)c2)nc1

MAK-UNK-30aad1f1-3
0.209

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

MAR-TRE-a3327163-37
0.208

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N#Cc1ccc(CSc2ncccn2)cc1

MAR-TRE-14ce9fd6-29
0.208

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N#Cc1ccc(NCc2ccncc2NC(=O)Nc2ccccc2)nc1

MAK-UNK-30aad1f1-4
0.208

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Cc1cc(-c2ccccc2)nc(SCc2ccc(C#N)cc2)n1

MAR-TRE-14ce9fd6-41
0.207

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Cc1ccncc1NC(=O)Nc1cncc(C#N)c1Oc1ccccc1

CHR-SOS-363cfb78-7
0.207

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N#CCN(CC#N)C(=O)CSc1ccccc1

MAR-TRE-14ce9fd6-17
0.205

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N#Cc1ccccc1OCCCCn1cncn1

MAR-TRE-a3327163-69
0.205

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

MAR-TRE-1c920f6f-75
0.205

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O=C(Nc1cccnc1)c1cc(Cl)cc(Oc2ccccc2)c1

CHR-SOS-7098f804-18
0.205

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

MAR-TRE-14ce9fd6-48
0.205

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Cc1ccnc(SCC(=O)Nc2sccc2C#N)n1

MAR-TRE-a3327163-20
0.205

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

MAR-TRE-0fda4e82-40
0.205

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

MAR-TRE-a3327163-76
0.204

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COCCOc1cnc(NS(=O)(=O)c2ccccc2)nc1

MAR-TRE-3724962b-32
0.203

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N#Cc1cc([C@@H]2CCNC2=O)cc(Oc2ccccc2)n1

RAJ-NOV-842d5654-3
0.202

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CCCOc1cc(Cl)cc(C2CC(=O)N(c3cncc4ccccc34)CC2c2ccccc2C#N)c1

DAR-DIA-f6ee7aeb-3
0.202

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COc1ccc(NC(=O)CSc2ncccc2C#N)cc1

MAR-TRE-6c5ef77a-67
0.200

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N#Cc1ccccc1OCCCn1ccnc1

MAR-TRE-0fda4e82-99
0.200

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COCc1cc(C)nc(SCc2ccccc2)c1C#N

MAR-TRE-1c920f6f-14
0.200

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N#Cc1cnn(-c2cccc(C(=O)NNC(=O)OCc3ccccc3)c2)c1N

UNK-CYC-68f84b31-52
0.200

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N#Cc1cccnc1

MAK-UNK-ca11b4f7-4
0.200

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

MAR-TRE-a3327163-66
0.200

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N#Cc1ccc(Nc2ccc(NC(=O)Nc3ccccc3)cn2)nc1

MAK-UNK-30aad1f1-17
0.200

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N#Cc1ccc(Nc2cncc(NC(=O)Nc3ccccc3)c2)nc1

MAK-UNK-30aad1f1-16
0.200

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N#Cc1cn(CC(=O)Nc2cccnc2)c(=O)[nH]c1=O

MAR-TRE-2fd8122f-68
0.200

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N#Cc1ccccc1C1CN(c2cncc3ccccc23)C(=O)CC1c1cc(Cl)cc(OCCC(F)(F)F)c1

DAR-DIA-f6ee7aeb-2
0.198

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

MAR-TRE-87acfbcc-52
0.198

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N#Cc1ccccc1OCCn1cncn1

MAR-TRE-0fda4e82-95
0.198

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N#Cc1ccc(CSc2ccc3ccccc3n2)cc1

MAR-TRE-14ce9fd6-44
0.198

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Cc1ccc2nc(SCCC#N)nc(C)c2c1

MAR-TRE-14ce9fd6-54
0.198

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

MAK-UNK-9955b1f3-6
0.197

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CCOc1ccc(NC(=O)CSc2ncccc2C#N)cc1

MAR-TRE-6c5ef77a-64
0.196

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Cc1ccnc(SCC(=O)Nc2ccc(C#N)cc2)n1

MAR-TRE-a3327163-43
0.195

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COc1cc(CO)c(Br)cc1OCc1ccccc1C#N

MAR-TRE-1c920f6f-83
0.195

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CCOC(=O)CSc1ncc2c(c1C#N)CCC2

MAR-TRE-0fda4e82-6
0.195

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CCNc1ncc(C#N)cc1NC(=O)Nc1ccccc1

PET-SGC-0f1d26ed-1
0.195

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COc1ccc(C(=O)CSc2nc(C)ccc2C#N)cc1OC

MAR-TRE-0fda4e82-82
0.195

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Cc1cc(SCc2ccc(C#N)cc2)nc2ccccc12

MAR-TRE-14ce9fd6-47
0.195

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N#Cc1cccnc1NCc1cccnc1

MAR-TRE-0fda4e82-32
0.195

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

MAR-UNI-9d4da90d-2
0.195

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CCCOc1cc(Cl)cc(-c2cc(=O)n(-c3cnccc3C)cc2-c2ccccc2C#N)c1

DAR-DIA-d6e5861b-6
0.195

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

MAR-TRE-6c5ef77a-76
0.194

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Sat, 25 Jul 2020 14:01:18 +0000