Molecule Details

MAR-TRE-14ce9fd6-66 View Submission
Cc1nn(-c2nc3ccccc3s2)c(O)c1CCC#N
Molecular Properties
SMILES:
Cc1nn(-c2nc3ccccc3s2)c(O)c1CCC#N
MW: 284.07
Fraction sp3: 0.21
HBA: 6
HBD: 1
Rotatable Bonds: 3
TPSA: 74.73
cLogP: 2.95
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
MolPort: MolPort-002-677-506

N#CCSc1nc2ccccc2s1

MAR-TRE-1c920f6f-99
0.324

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Cc1ccc(CCC(=O)C(C#N)c2nc3ccccc3s2)o1

MAR-TRE-a3327163-16
0.304

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NC(=O)C1CCN(C(=O)CSc2nc(-c3ccccc3)n(-c3nc4ccccc4s3)n2)CC1

MAT-POS-ea426761-92
0.302

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N#Cc1ncnc(-c2nc3ccccc3s2)n1

JOO-IND-b2fae8f6-2
0.280

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N#Cc1nccc(-c2nc3ccccc3s2)n1

JOO-IND-b2fae8f6-1
0.280

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N#Cc1ccc(CSc2nc3ccccc3s2)cc1

MAR-TRE-14ce9fd6-84
0.274

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N#CC1CCCC(c2nc3ccccc3s2)C1

JOO-IND-68bcc4bc-1
0.271

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C[C@H](c1nc2ccccc2s1)N(C)C(=O)CCl

MAR-TRE-6a44bbf2-64
0.265

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CN(Cc1nc2ccccc2s1)C(=O)c1ccc2c(c1)nnn2C

WIL-UNI-d4749f31-34
0.263

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C=CC(=O)NCc1ccc(-c2nc3ccccc3s2)o1

AHN-SAT-324b361c-1
0.261

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CC#CC(=O)N1CCCC(c2nc3ccccc3s2)C1

JOO-IND-b13e14cc-3
0.255

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CC(C)Cn1cc(NC(=O)Nc2nc3ccccc3s2)c2ccccc2c1=O

LON-WEI-4d77710c-30
0.252

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CC(C)Cn1cc(NC(=O)Nc2nc3ccccc3s2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-30
0.252

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C=CC(=O)N1CCCCC1c1nc2ccccc2s1

AHN-SAT-02ef6d10-1
0.250

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Cc1cc2nccc(NC(=O)NCc3nc4ccccc4s3)n2n1

WIL-UNI-2a57d06c-36
0.250

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O=C(CCl)N1CCC(c2nc3ccccc3s2)CC1

MAR-TRE-6a44bbf2-53
0.247

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O=C(CCl)N1CCC(c2nc3ccccc3s2)CC1

MAK-UNK-7c9d1431-25
0.247

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Cn1ccn2c(CNc3nc4ccccc4s3)nnc2c1=O

WIL-UNI-2a57d06c-43
0.245

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CC(Cc1nc2ccccc2s1)Nc1ccc2nnnn2n1

WIL-UNI-d4749f31-35
0.242

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O=C(CCl)N1Cc2ccccc2C(c2nc3ccccc3s2)C1

IND-SYN-6c8299e8-3
0.242

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CC(NCc1cnc2c(cnn2C)c1)c1nc2ccccc2s1

WIL-UNI-2a57d06c-11
0.242

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c1ccc2sc(-c3ccc(CNc4ccc5nnnn5n4)o3)nc2c1

MAT-POS-ea426761-5
0.240

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O=C(NCCCNC(=O)c1ccccc1)NCc1nc2ccccc2s1

AAR-UNI-c25c2f1e-20
0.237

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CC(C)CNC(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C(=O)c1nc2ccccc2s1

MAR-LAB-ff9967db-1
0.237

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O=C(CCl)N1CCCC(c2nc3ccccc3s2)C1

TAT-ENA-80bfd3e5-13
0.237

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O=C(CCl)N1CCCC(c2nc3ccccc3s2)C1

AAR-POS-d2a4d1df-30
0.237

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N#CCCCn1cnc2ccccc2c1=O

MAR-TRE-0fda4e82-58
0.235

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O=C(NC(CSc1nc2ccccc2s1)C(=O)O)c1cncnc1

MAR-TRE-8190bb11-35
0.235

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N#CCCn1nc(-c2ccccc2)cc1O

MAR-TRE-1c920f6f-73
0.235

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C=CC(=O)N1CCC(c2nc3ccccc3s2)CC1

AHN-SAT-02ef6d10-4
0.233

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CSc1nc2ccccc2n1CCCC#N

MAR-TRE-a3327163-51
0.233

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O=C(Cc1csc2nccn12)Nc1nc2ccccc2s1

WIL-UNI-2a57d06c-21
0.232

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c1ccc2sc(-c3cc(CCc4cn[nH]c4)ccn3)nc2c1

WAR-XCH-bdd24732-34
0.232

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O=C(CCl)N1CC2CC(c3nc4ccccc4s3)C1C2

MAK-UNK-3f402c2b-8
0.232

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CC(CNc1ccc2nnnn2n1)c1nc2ccccc2s1

WIL-UNI-2a57d06c-39
0.230

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O=C1CN(C(=O)CCC(=O)Nc2nc3ccccc3s2)CCN1

MAR-TRE-fd17a9b8-54
0.225

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C=CC(=O)N1CCCC(c2nc3ccccc3s2)C1

JOO-IND-b13e14cc-1
0.223

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Nc1ccccc1CNC(=O)CCSc1nc2ccccc2s1

AAR-UNI-c25c2f1e-76
0.222

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

MAR-TRE-a3327163-63
0.221

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O=C(C(F)Cl)N1CCCC(c2nc3ccccc3s2)C1

JOO-IND-b13e14cc-2
0.219

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O=C(NNc1nc2ccccc2s1)c1cc(=O)[nH]c2ccccc12

ALP-UNI-ed5cdfd2-8
0.216

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Nc1cccc(CNC(=O)CCSc2nc3ccccc3s2)c1

AAR-UNI-c25c2f1e-86
0.214

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

MAR-TRE-a3327163-28
0.213

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NS(=O)(=O)c1ccc(N2CCC(c3nc4ccccc4s3)CC2)cc1

WAR-XCH-b72a1bbc-8
0.213

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

MAR-TRE-0fda4e82-28
0.212

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Cc1cc(SCC#N)nc2ccccc12

MAR-TRE-14ce9fd6-95
0.212

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CNC(C)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C(=O)c1nc2ccccc2s1)C(C)C

MAR-LAB-ff9967db-2
0.211

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C=CC(=O)NCc1ccc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1

SAD-SAT-f0a2747f-2
0.211

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O=C(NCCCSc1nc2ccccc2s1)NC1CCCC1

AAR-UNI-c25c2f1e-69
0.206

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Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)N3CCCC(c4nc5ccccc5s4)C3)CC2)c1

JAR-IMP-ed466bb3-15
0.205

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Cc1sc2ncn(CCC#N)c(=O)c2c1C

MAR-TRE-1c920f6f-35
0.205

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Cc1nn(-c2nc(CC(=O)Nc3cccnc3)cs2)c(C)c1Cl

MAR-TRE-67513f76-69
0.204

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NC1=Nc2nc3ccccc3n2C(c2ccc(-c3nc4ccccc4s3)o2)N1

MAT-POS-ea426761-82
0.204

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NC1=Nc2nc3ccccc3n2C(c2ccc(-c3nc4ccccc4s3)o2)N1

LON-WEI-ff7b210a-8
0.204

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Cc1nc(C#N)n(C)c1NC(=O)c1n[nH]c(=O)c2ccccc12

DAR-DIA-bd041b9b-24
0.202

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

MAT-POS-3d050446-1
0.202

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

MAR-TRE-1c920f6f-79
0.200

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N#Cc1ccccc1OCCCn1cncn1

MAR-TRE-0fda4e82-71
0.200

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

MAR-TRE-0fda4e82-78
0.200

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O=C1NC(=O)/C(=N/c2cccc3c(O)nnc(O)c23)[C@@H](c2nc3ccccc3s2)C1=O

VLA-UNK-c3e99b7a-5
0.198

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N#Cc1cncc(NC(=O)Cn2cnc3ccccc32)c1

BEN-DND-61647d40-3
0.198

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CCc1nnc(NC(=O)CSc2nc(C)cc(C)c2C#N)s1

MAR-TRE-a3327163-80
0.196

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Sc1nc2ccccc2c2nc(CCc3ccccc3)nn12

LON-WEI-ff7b210a-7
0.196

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Cc1nc(C#N)n(C)c1NC(=O)c1cccnc1

DAR-DIA-bd041b9b-26
0.196

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N#CCCSCc1nc2ccccc2[nH]1

MAR-TRE-14ce9fd6-30
0.195

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O=C(NCCc1nc2ccccc2c(=O)[nH]1)C(c1cccnc1)N1CCCC1

MAR-TRE-c8530538-10
0.195

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N#Cc1ccccc1OCCn1cncn1

MAR-TRE-0fda4e82-95
0.191

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Cc1ccc2nc(SCCC#N)nc(C)c2c1

MAR-TRE-14ce9fd6-54
0.191

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

MAR-TRE-0fda4e82-24
0.190

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CC(=O)N1CC(c2nc3ccccc3s2)CCC1c1ccc(NS(=O)(=O)c2ccc(Cl)s2)nc1

RAM-SYN-2a37ce6c-7
0.190

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Cc1nc2ccccc2n(CC(=O)Nc2cccnc2)c1=O

MAR-TRE-4b834d9a-96
0.190

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CCc1nnc(NC(=O)CSc2ncccc2C#N)s1

MAR-TRE-6c5ef77a-33
0.190

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CC(C)(C)c1cc(CCCC#N)cc(C(C)(C)C)c1O

MAR-TRE-14ce9fd6-74
0.190

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

MAR-TRE-a3327163-78
0.189

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COC(=O)c1c(C)nn(-c2ccccc2)c1-c1cc(C)on1

LON-WEI-5e7d1b3e-63
0.188

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COC(=O)c1c(C)nn(-c2ccccc2)c1-c1cc(C)on1

LON-WEI-4d77710c-63
0.188

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N#Cc1ccc(CSc2nc3ccccc3c(=O)[nH]2)cc1

MAR-TRE-14ce9fd6-13
0.188

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Cc1cc(N(CCC#N)C(=O)Cn2nnc3ccccc3c2=O)ccc1Cl

UNK-UNK-2ede4078-19
0.188

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O=C(NCc1nc2ccccc2c(=O)[nH]1)C1CC(=O)N(Cc2ccncc2)C1

MAR-TRE-c8530538-4
0.186

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N#CC(Cc1cccc(O)c1)C(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-84
0.186

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

MAR-TRE-0fda4e82-40
0.186

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N#Cc1ccccc1OCCCCn1cncn1

MAR-TRE-a3327163-69
0.185

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

MAR-TRE-0fda4e82-77
0.185

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CC(C)(CNC(=O)NCc1ccccc1-n1ccnc1)c1ccccc1

AAR-UNI-c25c2f1e-43
0.184

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Cc1nc(SCC(=O)Nc2cccc(O)c2)[nH]c(=O)c1CCO

MAR-TRE-fd17a9b8-12
0.184

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Cc1cccc2c(=O)[nH]c(CC#N)nc12

MAR-TRE-1c920f6f-92
0.184

View
O=C(CCc1nc2ccccc2[nH]1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-41
0.184

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Cc1ccc(-c2nn(CCC#N)cc2/C=N/O)o1

MAR-TRE-6c5ef77a-56
0.183

View
O=C(c1cnc2ccccc2n1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-18
0.183

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Cc1nc(SCC(=O)Nc2sc(C)c(C)c2C#N)[nH]c(=O)c1CCO

MAR-TRE-a3327163-2
0.183

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CCc1nc(SCC(=O)Nc2ccccc2C)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-60
0.183

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N#CCCn1cc(CO)c(-c2ccc(Cl)cc2)n1

MAR-TRE-a3327163-62
0.182

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Cc1cc(-c2nc3ccccc3[nH]2)ccc1O

CAS-DEP-751a2458-2
0.182

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

LON-WEI-adc59df6-78
0.182

View
Cc1ccnc(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)n1

MAR-TRE-1c920f6f-4
0.182

View
Cc1nc2c(C#N)cnn2c(O)c1CC(=O)Nc1cccnc1

MAR-TRE-2fd8122f-46
0.181

View
Cc1nc2ccccc2n(CCCNC(=O)c2cncnc2)c1=O

MAR-TRE-a9136c7b-23
0.181

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CC(=O)N1CCC(Cn2ccnc2-c2cc3ccccc3s2)CC1

MAT-POS-ea426761-89
0.181

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

MAR-TRE-a3327163-39
0.181

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Cc1nc(C)c(CC#N)s1

MAR-TRE-6c5ef77a-97
0.181

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Discussion:

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