Molecule Details

KEI-TRE-fa9ada3e-18 View Submission
Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
Molecular Properties
SMILES:
Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
MW: 366.16
Fraction sp3: 0.09
HBA: 6
HBD: 2
Rotatable Bonds: 5
TPSA: 97.42
cLogP: 4.99
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-2562472034
MolPort: MolPort-035-395-271

conjugated nitrile group

Acrylonitriles

too many cyano Groups (>1)

phenylethene

CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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NS(=O)(=O)c1ccc(Nc2ccnc(Nc3cncnc3)n2)cc1

MAR-TRE-85681e92-100
0.293

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

MAR-TRE-a3327163-43
0.237

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Cc1cc(CN2CCN(C(=O)CCl)CC2)cc(Nc2ccnc(C#N)n2)c1

MAK-UNK-849bee6c-2
0.236

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Cn1ccnc1SCC(=O)Nc1ccc(C#N)cc1

MAR-TRE-a3327163-42
0.219

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Cc1ccc(/C=C/S(=O)(=O)Nc2ccc(C#N)cn2)cc1

MAK-UNK-752736de-11
0.219

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Cc1ccncc1NC(=O)Cc1cc(C#N)ccc1CNC(=O)N1CCOCC1

PET-SGC-276eba5a-1
0.217

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Cc1ccncc1NC(=O)Nc1cncc(C#N)c1

CHR-SOS-363cfb78-2
0.216

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Cc1ccncc1NC(=O)Cc1cc(C#N)ccc1Cc1ccccn1

THO-SYG-cc9e9a11-3
0.216

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N#Cc1nccc(Nc2ccsc2)n1

MAK-UNK-ed378e62-24
0.213

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CCNc1ncc(C#N)cc1CC(=O)Nc1cnccc1C

PET-SGC-175e168c-1
0.212

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CCNc1ncc(C#N)cc1CC(=O)Nc1cnccc1C

TRY-UNI-1fd04853-1
0.212

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N#Cc1ccc(NC(=O)Nc2cccnc2)cc1

JOH-UNK-14e6adc5-2
0.211

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N#Cc1ccc(NC(=O)Nc2cccnc2)cc1

ANN-UNI-26382800-3
0.211

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CN(c1cccnc1)c1ccnc(Nc2ccccc2)n1

SWA-SYN-59528602-2
0.211

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Cc1ccncc1NC(=O)Cc1cc(C#N)ccc1CN1CCC(O)CC1

TRY-UNI-9f475305-1
0.211

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C=CC(=O)N1CCOC(c2cc(C#N)ccc2CC(=O)Nc2cnccc2C)C1

TRY-UNI-9f475305-9
0.210

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Cc1nnc(SCC(=O)Nc2ccc(C#N)cc2)s1

MAR-TRE-0fda4e82-81
0.208

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Cc1ccncc1NC(=O)Cc1cc(C#N)ccc1-c1ccccn1

THO-SYG-cc9e9a11-4
0.207

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N#Cc1nccc(Nc2ccncn2)n1

MAK-UNK-ed378e62-14
0.207

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Cc1nnc(SCc2ccc(C#N)cc2)[nH]1

MAR-TRE-14ce9fd6-52
0.205

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CNc1ccnc(C#N)n1

MAK-UNK-ed378e62-9
0.203

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Cc1ccncc1NC(=O)Nc1cccc(C#N)c1

TRY-UNI-714a760b-24
0.202

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Cc1ccncc1NC(=O)Cc1cncc(C#N)c1

TRY-UNI-2eddb1ff-1
0.200

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CSc1nsc(SCC(=O)Nc2ccc(C#N)cc2)n1

MAR-TRE-a3327163-32
0.200

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N#Cc1nccc(Nc2cccs2)n1

MAK-UNK-ed378e62-21
0.200

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

TRY-UNI-714a760b-20
0.198

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N#Cc1ccc(CSc2ncccn2)cc1

MAR-TRE-14ce9fd6-29
0.198

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CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5
0.198

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Cc1ccnc(C#N)n1

MAK-UNK-ed378e62-1
0.197

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

MAR-TRE-0fda4e82-77
0.196

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

MAR-TRE-1c920f6f-75
0.196

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C=CC(=O)Nc1cc(N(C)C)c(NCCC)cc1Nc1nccc(C(N)=O)n1

STE-LAU-83562274-1
0.195

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Cc1ccnc2[nH]c(CCc3ccnc(-c4cccc(C#N)c4)c3)nc12

WAR-XCH-bdd24732-12
0.195

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Cc1ccncc1NC(=O)C(C)c1cccc(C#N)c1

TRY-UNI-714a760b-22
0.194

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N#Cc1ccc(Nc2ccc(NC(=O)Nc3cccnc3)cc2)nc1

MAK-UNK-30aad1f1-12
0.194

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Cn1nnnc1SCC(=O)Nc1ccc(C#N)cc1

MAR-TRE-0fda4e82-56
0.194

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Cn1cnnc1SCC(=O)Nc1ccc(C#N)cc1

MAR-TRE-a3327163-53
0.194

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N#Cc1ccc(NS(=O)(=O)/C=C/c2ccc(Cl)cc2)nc1

MAK-UNK-752736de-7
0.194

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CNc1ncc(C#N)cc1Oc1ccccc1

LIZ-THE-7023c732-1
0.194

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N#Cc1nccc(Nc2cccc(CN3CCN(C(=O)CCl)CC3)c2)n1

MAK-UNK-849bee6c-3
0.193

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CCNc1ncc(C#N)cc1NC(=O)Nc1cnccc1C

TRY-UNI-1fd04853-2
0.192

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Cc1ccc(Nc2nc(N)nc(CC#N)n2)cc1

MAR-TRE-1c920f6f-24
0.191

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C=CC(=O)Nc1cc(N(C)C)c(NCCN(C)C)cc1Nc1nccc(C(N)=O)n1

STE-LAU-a2c26472-1
0.191

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CCNc1ncc(C#N)cc1C(=O)Nc1cnccc1C

SAD-SAT-cefd50cc-10
0.190

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

IND-SYN-2c708b29-5
0.190

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

IND-SYN-aa221fbf-1
0.190

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N#Cc1ccc(NC(=O)CSc2nc3ccccc3[nH]2)cc1

MAR-TRE-1c920f6f-65
0.190

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COc1ccc(NC(=O)CSCc2ccc(C#N)cc2)cc1

MAR-TRE-1c920f6f-97
0.190

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COc1ccc(-c2nc3ccc(NC(=O)C4CCN(C(=O)c5ccc(C#N)cc5)CC4)cc3o2)cc1

DRA-CSI-7ec17797-14
0.189

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CCNc1ncc(C#N)cc1Nc1ccc2[nH]ccc2c1

GAB-REV-df64cf17-13
0.189

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Cc1ccncc1NC(=O)CN(C)c1cccc(C#N)c1

GAB-REV-70cc3ca5-19
0.189

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Cc1nc(SCc2ccc(C#N)cc2)nc2c1CCCC2

MAR-TRE-14ce9fd6-35
0.188

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Cc1cc(SCc2ccc(C#N)cc2)nc2ccccc12

MAR-TRE-14ce9fd6-47
0.188

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N#Cc1cncc(Nc2c(Nc3cccnc3)c(=O)c2=O)c1

JAN-UNI-2e92c4b1-1
0.188

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

TRY-UNI-1fd04853-3
0.188

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CCNc1ccc(Nc2cc(C#N)cc(CN3CCN(C(=O)CCl)CC3)c2)c(C#N)c1

MAK-UNK-10dfa458-44
0.186

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

MAR-TRE-14ce9fd6-41
0.186

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CNCc1cc(-c2ccccc2F)n(S(=O)(=CCNc2ccc(C#N)cn2)c2cccnc2)c1

MAK-UNK-148caf23-14
0.186

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N#Cc1ccc(Nc2ccncc2NC(=O)Nc2ccccc2)nc1

MAK-UNK-30aad1f1-15
0.185

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Cc1ccc(NC(=O)CSc2ncccc2C#N)cc1F

MAR-TRE-1c920f6f-30
0.185

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CCNc1cc(NC(=O)CNC(=O)Nc2cccnc2)c(C#N)cn1

MAK-UNK-51bb34f9-3
0.184

View
N#Cc1ccc(NC(=O)CSc2nnc[nH]2)cc1

MAR-TRE-0fda4e82-14
0.184

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N#Cc1ccnc(S(=O)(=O)NC(=O)c2cncnc2)c1

MAR-TRE-c317dd82-28
0.182

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N#Cc1nccc(NC(=O)CCl)n1

MAK-UNK-72659d64-1
0.182

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C=CC(=O)Nc1cc(N(CC)CC)c(NCCC)cc1Nc1nccc(C(N)=O)n1

STE-LAU-a2c26472-2
0.181

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Cc1cc(CN2CCN(C(=O)CCl)CC2)cc(Nc2cccnc2C#N)c1

MAK-UNK-849bee6c-1
0.181

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Cc1cc(CN2CCN(C(=O)CCl)CC2)cc(Nc2nc(C#N)ncc2NC(=O)CCl)c1

MAK-UNK-849bee6c-26
0.180

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Cc1ccc(C#N)cc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-92684b97-69
0.180

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

MAK-UNK-30aad1f1-17
0.180

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Cc1cc(CN2CCN(C(=O)CCl)CC2)cc(Nc2ccc(NC(=O)CCl)cc2C#N)c1

MAK-UNK-849bee6c-24
0.179

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Cc1ccc(NC(=O)CSc2ncccc2C#N)cc1C

MAR-TRE-14ce9fd6-27
0.179

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Cc1cc(C)nc(NC2CCN(C(=O)CCl)CC2)n1

GIA-UNK-a79af1bc-1
0.179

View
N#C/C=C/C[C@@H](c1cccc(C#N)c1)c1ccc(Cl)s1

SEA-TRI-74689dea-1
0.178

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Cc1nnc(SCc2ccc(C#N)cc2)s1

MAR-TRE-14ce9fd6-55
0.178

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Nc1ccc(S(=O)(=O)Nc2nccc(/C=C/c3cccs3)n2)cc1

MAR-TRE-f5c2d31c-45
0.178

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C=CC(=O)NC1CN(S(=O)(=O)c2ccccc2-c2ccc(Nc3ccc(C#N)cn3)cc2)C1

JAN-GHE-bf40f168-6
0.177

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Cc1cc(CN2CCN(C(=O)CCl)CC2)cc(Nc2cc(NC(=O)CCl)nc(C#N)n2)c1

MAK-UNK-849bee6c-25
0.176

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CC(=O)Nc1cc(C#N)ccc1C

IND-SYN-2c708b29-4
0.176

View
C=CC(=O)N1CCN(Cc2cc(C)cc(Nc3ccc(NCC)cc3C#N)c2)CC1

MAK-UNK-10dfa458-13
0.176

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N#Cc1ccc(CSc2nc3ccc(Br)cc3[nH]2)cc1

MAR-TRE-14ce9fd6-38
0.176

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

MIC-UNK-2744a8e2-4
0.176

View
N#Cc1ccc(Nc2cccc(NC(=O)Nc3cccnc3)c2)nc1

MAK-UNK-30aad1f1-8
0.176

View
Cc1ccc(NC(=O)CSc2ncccc2C#N)cc1Cl

MAR-TRE-1c920f6f-26
0.176

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

CHR-SOS-363cfb78-8
0.175

View
CCNc1ncc(C#N)cc1Oc1ccccc1

LIZ-THE-7023c732-2
0.175

View
COc1ccc(CSc2nc(C)cc(C)c2C#N)cc1

MAR-TRE-14ce9fd6-77
0.175

View
C=CC(=O)Nc1cc(N(CC)CC)c(NCCN(C)C)cc1Nc1nccc(C(N)=O)n1

STE-LAU-a2c26472-3
0.175

View
N#Cc1ccc(CNC(=O)CCl)cc1

MAK-UNK-f983951f-23
0.174

View
COCCNc1oc(COc2cccc(C)c2)nc1C#N

MAR-TRE-0fda4e82-44
0.174

View
CNc1ccc(Nc2cc(C)cc(CN3CCN(C(=O)CCl)CC3)c2)c(C#N)c1

MAK-UNK-849bee6c-18
0.174

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Cc1ccncc1C(NC(=O)NC1CC1)C(=O)Nc1cccc(C#N)c1

MIC-UNK-2744a8e2-3
0.174

View
Cc1ccncc1CC(=O)Nc1cc(C#N)cc(OC2CC(=O)N2)c1

TRY-UNI-bbd40bb4-2
0.174

View
Cc1nc2ccc(NC(=O)CSc3ncccc3C#N)cc2[nH]1

MAR-TRE-6c5ef77a-55
0.174

View
C=CC(=O)N1CCN(S(=O)(=O)c2ccccc2-c2ccc(Nc3ccc(C#N)cn3)cc2)CC1

JAN-GHE-bf40f168-2
0.174

View
N#Cc1ccc(NC(=O)CSc2cnn[nH]2)cc1

MAR-TRE-0fda4e82-11
0.173

View
Nc1ccc(S(=O)(=O)Nc2nccc(/C=C/c3cccc(F)c3)n2)cc1

MAR-TRE-f5c2d31c-5
0.173

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Cc1cc(CN2CCN(C(=O)CCl)CC2)cc(Nc2ccc(N)cc2C#N)c1

MAK-UNK-849bee6c-19
0.172

View
CCNc1cnc(C#N)nc1Nc1cc(C)cc(CN2CCN(C(=O)CCl)CC2)c1

MAK-UNK-849bee6c-23
0.172

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CCNc1ccc(Nc2cc(C)cc(CN3CCN(C(=O)CCl)CC3)c2)c(C#N)n1

MAK-UNK-849bee6c-20
0.172

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CNCC1=CC(CNc2ccc(C#N)cn2)(S(=O)(=O)c2cccnc2)C(c2ccccc2F)=C1

MAK-UNK-148caf23-13
0.172

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Discussion:

Contributor: Keith Davies, Treweren Consultants - Sun, 17 May 2020 18:44:42 +0000