Molecule Details

MAR-TRE-14ce9fd6-46 View Submission
N#Cc1cc2c(nc1SC1CCCCC1O)CCCC2
Molecular Properties
SMILES:
N#Cc1cc2c(nc1SC1CCCCC1O)CCCC2
MW: 288.13
Fraction sp3: 0.62
HBA: 4
HBD: 1
Rotatable Bonds: 2
TPSA: 56.91
cLogP: 3.23
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-8176465602
MolPort: MolPort-001-991-617

N#Cc1cc2c(nc1SCC(N)=O)CCCC2

MAR-TRE-14ce9fd6-20
0.493

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CSc1nc2c(cc1C#N)CCCCC2

MAR-TRE-14ce9fd6-91
0.485

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N#Cc1cc2c(nc1SCC(=O)O)CCCC2

MAR-TRE-14ce9fd6-19
0.479

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CC(=O)CSc1nc2c(cc1C#N)CCCC2

MAR-TRE-1c920f6f-25
0.472

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C#CCSc1nc2c(cc1C#N)CCCC2

MAR-TRE-14ce9fd6-96
0.471

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C=CCSc1nc2c(cc1C#N)CCCC2

MAR-TRE-14ce9fd6-79
0.465

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N#Cc1cc2c(nc1SCC(N)=O)CCCCC2

MAR-TRE-14ce9fd6-22
0.459

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CCCCSc1nc2c(cc1C#N)CCCC2

MAR-TRE-14ce9fd6-81
0.452

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N#Cc1cc2c(nc1SCCC1OCCO1)CCCC2

MAR-TRE-14ce9fd6-14
0.449

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

MAR-TRE-14ce9fd6-11
0.447

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CC(Sc1nc2c(cc1C#N)CCCCC2)C(=O)O

MAR-TRE-14ce9fd6-5
0.446

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CCOC(=O)CSc1nc2c(cc1C#N)CCCC2

MAR-TRE-1c920f6f-17
0.430

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N#Cc1cc2c(nc1SCc1ccncc1)CCCCC2

MAR-TRE-14ce9fd6-12
0.430

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COC(=O)CC(=O)CSc1nc2c(cc1C#N)CCCCC2

MAR-TRE-1c920f6f-11
0.410

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CCOC(=O)CSc1nc2c(cc1C#N)CCCCC2

MAR-TRE-1c920f6f-15
0.402

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CC(C)OC(=O)CSc1nc2c(cc1C#N)CCCCC2

MAR-TRE-1c920f6f-56
0.402

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N#Cc1cc2c(nc1SCC(N)=O)CCC2

MAR-TRE-1c920f6f-38
0.400

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CCc1nnc(NC(=O)CSc2nc3c(cc2C#N)CCCC3)s1

MAR-TRE-0fda4e82-36
0.389

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C=C(C)CSc1nc2c(cc1C#N)CCC2

MAR-TRE-14ce9fd6-76
0.382

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C#CCSc1nc2c(cc1C#N)CCC2

MAR-TRE-14ce9fd6-92
0.378

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N#Cc1cc2c(nc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1)CCCC2

MAR-TRE-14ce9fd6-7
0.378

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N#Cc1cc2c(nc1SCc1cccnc1)CCCCC2

MAR-TRE-14ce9fd6-42
0.376

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N#Cc1cc2c(nc1SCc1ccncc1)CCC2

MAR-TRE-14ce9fd6-18
0.375

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C=CCSc1nc2c(cc1C#N)CCC2

MAR-TRE-14ce9fd6-75
0.373

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CCCCSc1nc2c(cc1C#N)CCC2

MAR-TRE-14ce9fd6-80
0.364

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Cc1cc(NC(=O)CSc2nc3c(cc2C#N)CCCCC3)no1

MAR-TRE-1c920f6f-1
0.363

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N#Cc1cc2c(nc1SCC(=O)Nc1nccs1)CCCCC2

MAR-TRE-1c920f6f-58
0.359

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COC(=O)CC(=O)CSc1nc2c(cc1C#N)CCC2

MAR-TRE-0fda4e82-13
0.357

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COc1cccc(CSc2nc3c(cc2C#N)CCCCC3)c1

MAR-TRE-14ce9fd6-93
0.356

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N#Cc1cc2c(nc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1)CCCCC2

MAR-TRE-14ce9fd6-6
0.355

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N#Cc1cc2c(nc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1)CCC2

MAR-TRE-1c920f6f-19
0.319

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CCc1nnc(NC(=O)CSc2nc3c(cc2C#N)CCC3)s1

MAR-TRE-0fda4e82-68
0.319

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N#Cc1cc2c(nc1SCc1nc3ccccc3[nH]1)CCC2

MAR-TRE-14ce9fd6-40
0.319

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COc1cccc(CSc2nc3c(cc2C#N)CCC3)c1

MAR-TRE-14ce9fd6-90
0.308

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N#Cc1cc2c(nc1SCC(N)=O)CCCC2=O

MAR-TRE-1c920f6f-16
0.267

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CCOC(=O)COc1nc2c(cc1C#N)CCC2

MAR-TRE-1c920f6f-68
0.267

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CSc1nc2c(cc1C#N)C(=O)CCC2

MAR-TRE-1c920f6f-85
0.266

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COC(=O)CSc1nc2c(cc1C#N)C(=O)CCC2

MAR-TRE-1c920f6f-13
0.258

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CN1CCc2nc(SCC(=O)NC(C)(C)C)c(C#N)cc2C1

MAR-TRE-6c5ef77a-27
0.245

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CN1CCc2nc(SCc3cccnc3)c(C#N)cc2C1

MAR-TRE-0fda4e82-46
0.224

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Cc1cc(C)c(C#N)c(SC2CCCCC2=O)n1

MAR-TRE-14ce9fd6-53
0.218

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CC1(C)CC(=O)c2cc(C#N)c(SCC(N)=O)nc2C1

MAR-TRE-14ce9fd6-15
0.207

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

MAR-TRE-14ce9fd6-70
0.198

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Cc1nc(SCc2ccc(C#N)cc2)nc2c1CCCC2

MAR-TRE-14ce9fd6-35
0.196

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N#Cc1cccnc1SCC(=O)NC1CCCCC1

MAR-TRE-14ce9fd6-1
0.194

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CSc1nc(C)c(C(C)=O)cc1C#N

MAR-TRE-6c5ef77a-89
0.192

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N#Cc1cc(C2CCCCC2)ccn1

ABI-SAT-aa268ad7-7
0.190

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

MAR-TRE-6c5ef77a-31
0.188

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COCc1cc(C)nc(SCC(=O)NC2CCCCC2)c1C#N

MAR-TRE-0fda4e82-42
0.188

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N#Cc1ccc(-c2ccncc2)nc1SCC(=O)NC1CC1

MAR-TRE-fd17a9b8-23
0.186

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N#Cc1ccc(CSc2nc3c(c(=O)[nH]2)CCCC3)cc1

MAR-TRE-14ce9fd6-21
0.185

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C[C@H](CSC1CCCC1)N1CCCCCC1

JOH-IMS-7e73aedd-3
0.182

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O=C(Cn1nc2c(cc1=O)CCCCC2)NC1CCCc2c1[nH]c1ccccc21

MAT-POS-b5746674-18
0.181

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N#Cc1cc(O)nc2[nH]ccc12

MAR-TRE-3159af1a-83
0.179

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N#Cc1cc(C(=O)N2CCCCC2CNS(N)(=O)=O)cnc1C(F)(F)F

UNK-CYC-68f84b31-7
0.179

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N#Cc1cnn(C(=O)c2cccs2)c1C1CC1

LON-WEI-5e7d1b3e-70
0.178

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N#Cc1cnn(C(=O)c2cccs2)c1C1CC1

LON-WEI-4d77710c-70
0.178

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CSc1nc(N)nc(SC2C=CCCC2)c1C#N

MAR-TRE-f5c2d31c-61
0.178

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

MAR-TRE-a3327163-37
0.177

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

MAR-TRE-6c5ef77a-48
0.176

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Cc1cccc(NC(=O)C(C#N)C(=O)C2CCCC2)c1

JOH-UNI-c7afdb96-6
0.176

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CC(C)NC(=O)OCC1CCCCN1C(=O)c1cccc(-n2ncc(C#N)c2N)c1

UNK-CYC-68f84b31-47
0.174

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O=C(NCCCNC(=O)C1CCCCC1)c1ccc2c(c1)CCCC2

AAR-UNI-c25c2f1e-95
0.173

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CSc1ccncc1NC(=O)Cc1ccc2c(c1)CCCC2

BAR-COM-0f94fc3d-49
0.173

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N#Cc1ccnc(C(=O)N2CCCCC2CNS(N)(=O)=O)c1F

UNK-CYC-68f84b31-1
0.173

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CCCCSc1nc(C)c(C(C)=O)cc1C#N

MAR-TRE-14ce9fd6-86
0.172

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COc1ccc(C#N)cc1C(=O)N[C@H](C=O)C1CC1

CLI-TLC-bf000c24-1
0.172

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

MAR-TRE-1c920f6f-10
0.172

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N#Cc1cc(Cl)cc2c1NCCC2C(=O)Nc1cncc2ccccc12

ALP-POS-fe871b40-2
0.171

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O=C(Nc1cncc2c1CCCC2)[C@H]1CNS(=O)(=O)c2ccc(Cl)cc21

MIK-UNK-58cd43d0-1
0.171

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O=C(Nc1cncc2c1CCCC2)C1CNS(=O)(=O)c2ccc(Cl)cc21

ALP-POS-4483ae88-4
0.171

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O=C(Nc1cncc2c1CCCC2)[C@@H]1CNS(=O)(=O)c2ccc(Cl)cc21

MIK-UNK-78dbf1b8-1
0.171

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COc1cc(OC)[n+](C)c(C#N)n1

AAR-RCN-390aeb1f-1
0.171

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

MAR-TRE-14ce9fd6-4
0.170

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N#Cc1ccc(CSc2nc3c(c(=O)[nH]2)CCC3)cc1

MAR-TRE-14ce9fd6-33
0.170

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

MAR-TRE-0fda4e82-82
0.170

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

MAR-TRE-0fda4e82-6
0.170

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CC1(C)Cc2nc(NCCO)c(C#N)cc2CO1

MAR-TRE-6c5ef77a-84
0.170

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O=C(NC1CCCCC1)N(c1cc2c(s1)CCCC2)C1CCC(O)CC1

WAR-XCH-bdd24732-29
0.170

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CCc1nc(SCc2nc3ccccc3[nH]2)c(C#N)cc1C

MAR-TRE-1c920f6f-61
0.170

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

MAR-TRE-1c920f6f-96
0.170

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COCc1cc(C)nc(SCC(=O)NC2CCCCC2C)c1C#N

MAR-TRE-0fda4e82-53
0.170

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

MAR-TRE-6c5ef77a-72
0.169

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Cc1cccc(NC(=O)C(C#N)C(=O)C2CCC2)c1

JOH-UNI-c7afdb96-7
0.167

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

MAR-TRE-6c5ef77a-8
0.167

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N#CC1CCCC(c2nc3ccccc3s2)C1

JOO-IND-68bcc4bc-1
0.167

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N#CCc1cc(C2CCCCC2)ccn1

ABI-SAT-aa268ad7-8
0.167

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COCc1cc(C)nc(SCC(=O)N2CC(C)CC(C)C2)c1C#N

MAR-TRE-0fda4e82-8
0.167

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

MAR-TRE-0fda4e82-12
0.167

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

MAR-TRE-4f781e27-98
0.165

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N#Cc1c(NC(=O)CSc2nnc(N)s2)sc2c1CCCCC2

MAR-TRE-1c920f6f-57
0.165

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N#Cc1ccccc1CNC1(C#CC2CCCC2)CCCCC1

WAR-XCH-b0339bbe-8
0.165

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

MAR-TRE-a3327163-24
0.165

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

MAR-TRE-0fda4e82-84
0.163

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CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc2c(c1)CCCC2

ARI-TAT-5792557e-20
0.163

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COc1ccc(NC(=O)CSc2ncc3c(c2C#N)CCC3)cc1

MAR-TRE-a3327163-71
0.162

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COc1ccc(NC(=O)CSc2nc(C)c(C)cc2C#N)cc1

MAR-TRE-a3327163-82
0.162

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CC(=O)c1cc(C#N)c(SCC(=O)OC(C)(C)C)nc1C

MAR-TRE-6c5ef77a-71
0.161

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Cc1ccc(C#N)c(SCc2ccc(C(=O)O)cc2)n1

MAR-TRE-14ce9fd6-65
0.161

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N#Cc1cc2c(c(F)c1F)OCCC2C(=O)Nc1cncc2ccccc12

VLA-UNK-9a7dc93f-4
0.161

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Discussion:

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