Molecule Details

MAR-TRE-14ce9fd6-74 View Submission
CC(C)(C)c1cc(CCCC#N)cc(C(C)(C)C)c1O
Molecular Properties
SMILES:
CC(C)(C)c1cc(CCCC#N)cc(C(C)(C)C)c1O
MW: 273.21
Fraction sp3: 0.61
HBA: 2
HBD: 1
Rotatable Bonds: 3
TPSA: 44.02
cLogP: 4.83
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-7420547695
MolPort: MolPort-002-144-321

Aliphatic long chain

o-tertbutylphenol

Cc1cc(C)nc(SCC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)n1

MAR-TRE-f5c2d31c-65
0.258

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Cc1cc(C)nc(SCCCC#N)n1

MAR-TRE-0fda4e82-79
0.241

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

MAR-TRE-6c5ef77a-62
0.224

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Cc1ccc2nc(SCCC#N)nc(C)c2c1

MAR-TRE-14ce9fd6-54
0.217

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Cc1ccc(S(=O)(=O)CCC#N)cc1C

MAR-TRE-14ce9fd6-94
0.217

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

MAR-TRE-0fda4e82-26
0.215

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CC(C)(C)NC(=O)C(Nc1ccc(CCC#N)cc1)c1cccnc1

MAT-POS-3d050446-1
0.212

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N#CCCS(=O)(=O)c1ccc(N)cc1

MAR-TRE-0fda4e82-50
0.211

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Cc1nc(N(CCC#N)CCC#N)sc1C(C)(C)C

MAR-TRE-0fda4e82-28
0.210

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N#CCCCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-78
0.206

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CC(O)CC(=O)NCCCc1ccc(C#N)cc1

NEL-UNI-1464a899-8
0.203

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

MAK-UNK-95198336-14
0.200

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Cc1ccc(CCCNC(=O)CC(O)O)cc1

NEL-UNI-1464a899-2
0.200

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CCOc1ccc2nc(SCCC#N)nc(C)c2c1

MAR-TRE-a3327163-22
0.197

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Cc1cc(=O)oc2cc(OCCC#N)ccc12

MAR-TRE-1c920f6f-50
0.197

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Cc1ccc(CCCNC(=O)CC(C)O)cc1

NEL-UNI-1464a899-7
0.197

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Cc1cccc(CN2CCC(C#N)CC2)c1

JOO-PER-74f994a9-1
0.197

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COc1ccc(OCCC#N)cc1

MAR-TRE-6c5ef77a-65
0.196

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Cc1ccc(-c2nn(CCC#N)cc2CO)cc1

MAR-TRE-1c920f6f-79
0.194

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N#Cc1ccc(CCCNC(=O)CC(O)O)cc1

NEL-UNI-1464a899-3
0.191

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Cc1nn(-c2nc3ccccc3s2)c(O)c1CCC#N

MAR-TRE-14ce9fd6-66
0.190

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N#CCCS(=O)(=O)c1ccc(Cl)cc1

MAR-TRE-1c920f6f-72
0.190

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N#CCCS(=O)(=O)c1ccc(Br)cc1

MAR-TRE-1c920f6f-80
0.190

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N#CCC(O)(F)F

ABI-SAT-128a7dc3-2
0.186

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COc1ccc(-c2cc(O)n(CCC#N)n2)cc1

MAR-TRE-a3327163-63
0.186

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Cc1cccc(CCCN2CCC(O)CC2)c1

MAK-UNK-e4a48a85-9
0.186

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Cc1ccc2ncc(NC(=O)NCC#N)c(O)c2c1

MAR-TRE-04c86cea-91
0.184

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Cc1cc(CNC(=O)CCl)cc(C)c1O

MAK-UNK-f983951f-11
0.183

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N#CCCn1nc(-c2ccccc2)cc1O

MAR-TRE-1c920f6f-73
0.182

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Cc1cccc(CC(=O)Nc2cnccc2C#N)c1

ALP-POS-95b75b4d-9
0.182

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C[C@@H](Cc1ccc(O)c(O)c1)[C@H](C)Cc1ccc(O)c(O)c1

MAR-TRE-fffca54f-79
0.182

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COc1cc(CCCCNC(=O)c2cncnc2)cc(OC)c1O

MAR-TRE-4f781e27-58
0.182

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Cc1ccc(CCC(c2cccc(C#N)c2)N2CC3CC2CN3C(=O)CCl)cc1

MAK-UNK-ec98eaf6-53
0.181

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N#CCCCn1c(=O)oc2ccc(Cl)cc21

MAR-TRE-6c5ef77a-50
0.181

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Cc1ccc(CC(=O)NCCCc2ccsc2)cc1

MAK-UNK-acefcb18-8
0.181

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

JOH-UNI-c7afdb96-13
0.181

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N#CCCS(=O)(=O)c1ccc(Cl)c(Cl)c1

MAR-TRE-0fda4e82-55
0.180

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CCOC(=O)C(CCC#N)NC(=O)c1cccc(-n2nccc2C(F)(F)F)c1

UNK-CYC-68f84b31-80
0.179

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Cc1cc(C)c(C#N)c(SCc2ccc(C(=O)O)cc2)n1

MAR-TRE-14ce9fd6-50
0.178

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CCOC(=O)[C@@H](Cc1cc(I)c(O)c(I)c1)NC(C)=O

MAR-TRE-e86a56b5-9
0.176

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

JOH-UNI-c7afdb96-12
0.176

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CC(C)(C)c1ccc(N(C(=O)CCC#N)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-UNI-c3ef0aba-3
0.176

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CCOC(=O)c1c(C)oc(N)c1C#N

MAR-TRE-6c5ef77a-69
0.175

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CCOC(=O)C(C#N)C(=O)c1ccc(N)cc1

MAR-TRE-0fda4e82-80
0.175

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N#CCCS(=O)(=O)c1cc(Cl)ccc1Cl

MAR-TRE-6c5ef77a-44
0.175

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N#CCCNCCN1CCCC1=O

MAR-TRE-6c5ef77a-63
0.175

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CS(=O)(=O)NCCc1cccc(O)c1

ANT-DIA-b7f58f21-2
0.175

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Cn1c(=O)c2c(ncn2CCCC#N)n(C)c1=O

MAR-TRE-6c5ef77a-41
0.174

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N#CCCCn1c(=O)oc2ccccc21

MAR-TRE-0fda4e82-49
0.174

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CC(C)(C#CCN1CCOCC1)OCCC#N

MAR-TRE-6c5ef77a-21
0.174

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N#CCCCOc1ccc2c(c1)OCO2

MAR-TRE-6c5ef77a-13
0.174

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C=CC(=O)N(c1ccc(CCC#N)cc1)C(C(=O)NC(C)(C)C)c1cccnc1

LON-WEI-adc59df6-78
0.174

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Cc1cc(O)nc(SCc2cccc(C#N)c2)n1

MAR-TRE-1c920f6f-31
0.173

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COc1cc(CO)cc(OC)c1O

MAR-TRE-ebcc4ad6-26
0.173

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CC(C)(C#N)OCc1ccccc1

MAK-UNK-be3f299e-2
0.172

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CC(C)(C)NC[C@H](O)c1cc(O)cc(O)c1

MAR-TRE-fffca54f-63
0.172

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COc1ccc(CCC(=O)NCC#N)cc1

MAR-TRE-1c920f6f-59
0.172

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

MAR-TRE-6c5ef77a-71
0.171

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N#CCCCOC(=O)c1cccc2c1NC(=O)C2=O

LOR-NOR-30067bb9-16
0.171

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Cc1ccncc1C(C(=O)NCCc1cccc(F)c1)N(C(=O)C#N)c1ccc(C(C)(C)C)cc1

DAR-DIA-48c639f7-10
0.170

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N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O

MAR-TRE-e86a56b5-86
0.169

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Oc1cc(CCNc2cncnc2)cc(O)c1O

MAR-TRE-85681e92-47
0.169

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CCc1nc(C)c(C#N)c2cc(OC)c(OC)cc12

MAR-TRE-a3327163-39
0.169

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Cc1cccc(CN2CCN(C(O)C(C)Cl)CC2)c1

MAK-UNK-af83ef51-11
0.169

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N#CCCCn1cnc2ccccc2c1=O

MAR-TRE-0fda4e82-58
0.169

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

MAR-TRE-6c5ef77a-61
0.169

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

AGN-NEW-c7b24fe3-3
0.169

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCc1ccc(C#N)cc1

NIC-BIO-a68395b7-2
0.169

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Cc1ccncc1C(NC(=O)CCCCC(C)(C)O)C(=O)Nc1cccc(C#N)c1

MIC-UNK-2744a8e2-12
0.168

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

MAR-TRE-6c5ef77a-84
0.167

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Cc1cc(C)c(C#N)c(SCC(=O)c2ccc(O)c(O)c2)n1

MAR-TRE-1c920f6f-29
0.167

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N#CCCSCc1ccc(C(=O)O)o1

MAR-TRE-1c920f6f-55
0.167

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CC(C)(C#CCN1CCCC1)OCCC#N

MAR-TRE-6c5ef77a-88
0.167

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Cc1cc(C)c(C#N)c(SCC(=O)c2cccs2)n1

MAR-TRE-1c920f6f-53
0.167

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CC(C)(C)C(=O)C(C#N)C(=O)Nc1ccc(Cl)cc1

JOH-UNI-c7afdb96-1
0.167

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

MAR-TRE-14ce9fd6-70
0.167

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Cc1ccc(CCC(c2cccc(C#N)c2)N2CCN(C(=O)CCl)CC2)cc1

PAU-WEI-b9b69149-6
0.167

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CC(C)(C)C1=C(O)C(CC#N)=C(N2CCC(O)CC2)C1OC(C)(F)C(N)=O

JON-UIO-f971c856-3
0.167

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Cc1ccc(CSC(C)C)cc1

JOH-IMS-cc7b4c67-9
0.167

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

WIL-NOV-649f4ed0-4
0.167

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NCCc1ccc(O)c(O)c1

KEI-TRE-bda2794f-1
0.167

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CSc1nc2ccccc2n1CCCC#N

MAR-TRE-a3327163-51
0.167

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Cc1cccc(NC(=O)C(C#N)C(=O)C2CC2)c1

JOH-UNI-c7afdb96-8
0.167

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CC(C)C[C@H](NC(=O)CNC(=O)OC(C)(C)C)C(=O)N[C@H](C=C(C#N)C#N)CN1CCCC1=O

JAN-GHE-86445305-3
0.165

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N#CCCCN1C(=O)C(O)(CC(=O)c2ccco2)c2ccccc21

MAR-TRE-a3327163-45
0.165

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Cc1ccncc1NC(=O)Cc1cccc(C#N)c1

TRY-UNI-714a760b-20
0.165

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COc1ccc(C(C)=O)cc1CSCCC#N

MAR-TRE-14ce9fd6-60
0.164

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

MAR-TRE-a3327163-21
0.164

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COc1ccc(-c2nn(CCC#N)cc2CO)cc1

MAR-TRE-a3327163-78
0.164

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CCOC(=O)c1csc(CC#N)n1

MAR-TRE-6c5ef77a-87
0.164

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

MAR-TRE-0fda4e82-30
0.164

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CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1

MAR-TRE-fffca54f-32
0.164

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Cc1cc(F)ccc1[C@](C)(CO)NC1CC1

JOH-IMS-54aa76a2-6
0.164

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COC(=O)[C@H](N)Cc1cc(I)c(O)c(I)c1

MAR-TRE-e86a56b5-79
0.164

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

MAR-TRE-0fda4e82-97
0.164

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Cc1ncc(Cc2cnc(C#N)[nH]2)[nH]1

MAK-UNK-7732b35b-11
0.164

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COc1ccc(C(=O)NCC#N)cc1

MAR-TRE-0fda4e82-74
0.164

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N#CCCn1c(=O)n(CCC#N)c(=O)n(CCC#N)c1=O

MAR-TRE-6c5ef77a-6
0.163

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CCC(CC#N)NC(=O)C(=O)Nc1cccc(-n2nccc2C(F)(F)F)c1

UNK-CYC-68f84b31-43
0.163

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

MAR-TRE-6c5ef77a-9
0.163

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Discussion:

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