Molecule Details

KRI-MAR-d2e3ef86-26 View Submission
CCCCn1c(SCc2cc(C(C)=O)no2)n[nH]c1=O
Molecular Properties
SMILES:
CCCCn1c(SCc2cc(C(C)=O)no2)n[nH]c1=O
MW: 296.09
Fraction sp3: 0.5
HBA: 7
HBD: 1
Rotatable Bonds: 7
TPSA: 93.78
cLogP: 1.85
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-5958795297
MolPort: MolPort-042-687-911

Ketone

O=c1[nH]nc(SCc2cccc(Cl)c2)n1CCc1ccccc1

KRI-MAR-d2e3ef86-9
0.341

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O=c1[nH]nc(SCc2cccc(Br)c2)n1CCc1ccccc1

KRI-MAR-d2e3ef86-11
0.326

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CCOC(=O)Nc1ccc2c(CSc3n[nH]c(=O)n3CCc3ccccc3)cc(=O)oc2c1

KRI-MAR-d2e3ef86-10
0.289

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CCOc1cc2c(cc1CSc1n[nH]c(=O)n1CC)OC(C)C2

KRI-MAR-d2e3ef86-22
0.273

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

MAR-TRE-14ce9fd6-86
0.253

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O=c1[nH]nc(SCc2cc(Cl)c3c(c2)OCO3)n1C1CC1

KRI-MAR-d2e3ef86-24
0.247

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CCn1c(CC2CCN(Cc3cc(C(C)C)no3)CC2)n[nH]c1=O

MAT-POS-ea426761-39
0.235

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CCCCn1c(=O)[nH]c(O)c(C2=NNC(c3ccc4c(c3)OCO4)C2)c1=O

MAT-POS-b5746674-90
0.231

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

MAR-TRE-6c5ef77a-48
0.229

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

MAR-TRE-6c5ef77a-31
0.226

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CCOc1cc2c(cc1CSc1n[nH]c(=O)n1C1CC1)OC(C)C2

KRI-MAR-d2e3ef86-23
0.215

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CCCCn1c(=O)[nH]c(O)c(C2=NN(C(C)=O)C(c3ccc(C)s3)C2)c1=O

MAT-POS-b5746674-95
0.214

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CCc1c[nH]c2c(CN3CCN(C(C)=O)CC3)cc(F)c(Cl)c12

BEN-VAN-d8fd1356-20
0.213

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

MAR-TRE-6c5ef77a-71
0.209

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CC(=O)c1cc(C#N)c(SCC(=O)c2ccc(O)c(O)c2)nc1C

MAR-TRE-a3327163-1
0.208

View
CCCCn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)[nH]c(=O)n2C

MAR-LAB-ff9967db-11
0.207

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Cc1cc(NC(=O)CCCn2c(=O)[nH]c3ccccc3c2=O)no1

MAR-TRE-fd17a9b8-55
0.206

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O=c1[nH]nc(SCc2cccc(Br)c2)n1C1CC1

KRI-MAR-d2e3ef86-1
0.204

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CCCCC(C(=O)Nc1cnccc1C)c1cc(Cl)cc(OC2CC(=O)N2)c1

JAN-GHE-f4ca5a00-15
0.202

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CCCCSc1nc(N)cc(N2CCC(C(=O)N3CCOCC3)CC2)n1

MAR-TRE-dab8f6ea-27
0.200

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CCCCn1c(=O)[nH]c(O)c(C2=NN(C(C)=O)C(c3ccccc3OC)C2)c1=O

MAT-POS-b5746674-93
0.198

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CCc1cn[nH]c1C1CCN(C(=O)c2cc(C(C)=O)c(C)[nH]c2=O)CC1

MAT-POS-ea426761-41
0.196

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CCC(=O)N1CCN(Cc2cc(F)c(Cl)c3c(CC)c[nH]c23)CC1

BEN-VAN-d8fd1356-23
0.194

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O=C(NCCCNC(=O)c1cc(-c2ccccc2)[nH]n1)c1ccccc1

AAR-UNI-c25c2f1e-60
0.194

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

MAR-TRE-14ce9fd6-70
0.193

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C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NCCCC)c1cccnc1

NIM-NMI-8bb27a2b-2
0.193

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

MAR-TRE-6c5ef77a-18
0.191

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

MAR-TRE-6c5ef77a-50
0.191

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OCc2cc(-c3ccc(Cl)cc3)no2)c1

CHO-MSK-6e55470f-19
0.190

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CC(=O)c1cc(C#N)c(SCC(=O)Nc2ccc(C(N)=O)cc2)nc1C

MAR-TRE-0fda4e82-31
0.188

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CC(=O)c1cc(C#N)c(SCC(=O)Nc2nccs2)nc1C

MAR-TRE-6c5ef77a-68
0.188

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COc1ccc(-c2cc(COc3cc(Cl)cc(CC(=O)Nc4cnccc4C)c3)on2)cc1

CHO-MSK-6e55470f-22
0.188

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

MAR-TRE-0fda4e82-12
0.188

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Cn1ccn(-c2nc(C(=O)O)n[nH]2)c1=[Au+]Cl

MAR-TRE-4f39ef4a-71
0.186

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C=CCn1c(SCC#N)nc2sc(CC)cc2c1=O

MAR-TRE-0fda4e82-17
0.186

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CCCc1n[nH]c(C2CN(C(=O)C3CC4CC3CN4C(=O)CCl)CCO2)n1

MAK-UNK-3e0761f8-7
0.184

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Oc1cc(CNc2c[nH]nc2CCl)on1

MAR-TRE-423310b6-50
0.184

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CCc1nc(C)c(CC(=O)NC(c2cccnc2)c2ccc(C)c(C)c2)c(=O)[nH]1

MAR-TRE-c8530538-18
0.183

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Cn1c(C#N)nc(Cc2cccc(Cl)c2)c1NC(=O)c1ccc(=O)[nH]n1

DAR-DIA-bd041b9b-28
0.183

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C[C@@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(CC(=O)NC2CCCC2)C1=O

MAR-TRE-e86a56b5-72
0.183

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CCCN1C(=O)[C@@H](CC(=O)O)Sc2ncccc21

MAR-TRE-7f7bb9f0-60
0.183

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Cn1c(C(=O)CCl)nc(Cc2cccc(Cl)c2)c1NC(=O)c1ccc(=O)[nH]n1

DAR-DIA-bd041b9b-18
0.182

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CN(C(=O)c1ccc(=O)[nH]n1)c1c(Cc2cccc(Cl)c2)nc(C(=O)CCl)n1C

DAR-DIA-bd041b9b-21
0.180

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C=CC(=O)N(c1cc(CC2CC2)on1)C(C(=O)NC(C)(C)C)c1cccnc1

ERI-UCB-fbdd3ea1-31
0.180

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Cc1cc(NC(=O)c2cc3n(n2)C(C(F)(F)F)CC(c2ccco2)N3)no1

DAV-UNK-07f953a2-6
0.180

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O=C(CCl)N1CCN(C(c2ccccc2)c2cc(-c3ccccc3)on2)CC1

GIA-UNK-7337c2f3-14
0.180

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CC1CN(C)CCN1C(=O)Cc1c[nH]c2ncccc12

NIC-BIO-29f4a211-1
0.180

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CCc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cncnc1

MAR-TRE-4f781e27-67
0.180

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CCCCCCC(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-22
0.180

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CN1CCN(C(=O)Cc2n[nH]c3ncccc23)CC1

IND-SYN-6c8299e8-4
0.179

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CCCCSc1nc(N)cc(N2CCCC(C(=O)N3CCOCC3)C2)n1

MAR-TRE-dab8f6ea-8
0.179

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Cc1cc(=O)[nH]c(CCNC(=O)C(c2cccnc2)N2CCOCC2)n1

MAR-TRE-c8530538-2
0.179

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CC(=O)c1ccc(N2CCN(Cc3c(O)ccc4ccncc34)CC2)cc1

UNK-UNK-2ede4078-11
0.178

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CC(=O)Oc1ccc(C2CCN(C(=O)CCl)CO2)cc1

NIM-UNI-43fe0159-9
0.178

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CCCN1C(=O)[C@@H](CC(=O)NCc2ccco2)Sc2ncccc21

MAR-TRE-9c797165-54
0.178

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COc1ncc(Cl)cc1C(=O)[C@@H]1O[C@H](C)C[C@H]1C=O

CLI-TLC-e8bfb023-1
0.177

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(NC23CC(N4CCCCC4)(C2)C3)c1

MAT-POS-044491d2-5
0.177

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CC(=O)NC(c1cccc(Cl)c1)N1CCOCC1

WIL-LEE-1f71e281-4
0.176

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NC(=O)c1cc(CNC(=O)C(=O)Nc2cc(F)ccc2F)on1

WIL-UNI-1faa9b10-37
0.175

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Cn1cc(C(NC(=O)c2cncnc2)c2cccnc2)cn1

MAR-TRE-a9136c7b-77
0.175

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

MAR-TRE-0fda4e82-8
0.175

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C=C(Cc1ccno1)C(=O)N1CCN(Cc2cccc(Cl)c2)CC1

SEA-TRI-9e600f3c-1
0.175

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Cn1cc(C2COCCN2C(=O)Cc2cc(Cl)c(Cl)cc2F)cn1

JUL-TUD-06b2044f-148
0.175

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CCC1CN(C)CCN1C(=O)Cc1c[nH]c2ncccc12

NIC-BIO-29f4a211-2
0.175

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CN1CCN(C(=O)Cc2c[nH]c3ncccc23)C(CO)C1

NIC-BIO-ec630548-1
0.175

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CC1(C)OC(=O)N(c2c[nH]nc2CCl)C1=O

MAR-TRE-423310b6-48
0.174

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CC(=O)OCC1CN(C)CCN1C(=O)Cc1c[nH]c2ncccc12

NIC-BIO-96ee2ca4-1
0.174

View
CN1CCN(C(=O)Cc2c[nH]c3ncccc23)[C@H](CCCNS(C)(=O)=O)C1

GAB-FRA-261eb2a6-1
0.174

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Cn1cc(NC(=O)Cc2cc3cccnc3[nH]2)cn1

DAR-DIA-842b4336-23
0.173

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CCCN1C(=O)[C@@H](CC(=O)NCCN(C)C)Sc2ncccc21

MAR-TRE-67513f76-34
0.173

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CN1CCN(C(=O)Cc2c[nH]c3ncccc23)C(C(=O)O)C1

NIC-BIO-ec630548-2
0.173

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CC(=O)Nc1cnccc1Cc1cccc(CN2CCOCC2)c1

SAD-SAT-7d5528d9-2
0.173

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

MAR-TRE-6c5ef77a-89
0.173

View
COc1ccc(OC)c(NC(=O)CN2C(=O)CSc3ncccc32)c1

MAR-TRE-7f7bb9f0-88
0.173

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CCCCC(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-21
0.172

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Cn1ccn(Cc2cc(O)no2)c1=[Au+]Cl

MAR-TRE-4f39ef4a-70
0.172

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CCCCN1C(=O)C(=O)c2cc(Br)cc(C)c21

LOR-NOR-c954e7ad-2
0.172

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc(Cn2cccn2)cc1

BRU-THA-92256091-86
0.172

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Cn1c(=O)[nH]c(=O)c2ccc(C(=O)N(c3ccc(C(C)(C)C)cc3)C(C(=O)NCCc3cccc(F)c3)c3cccnc3)nc21

ALP-POS-305f6ec3-13
0.172

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CN1CCN(C(=O)Cc2c[nH]c3ncccc23)C(C(N)=O)C1

NIC-BIO-ec630548-4
0.171

View
CCOC(=O)c1cc2c(=O)[nH]c(=O)n(CCc3ccccc3)c2nc1C

MAT-POS-b5746674-130
0.171

View
CCn1cc(CC(=O)NCc2cc(Cl)c(Cl)cc2OC)c2cnccc21

JUL-TUD-06b2044f-129
0.171

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CCCC1CC(C(=O)NC(C(C)Cl)C2OC(SC)C(O)C(O)C2O)N(C)C1

MAR-UCB-195bc32d-31
0.171

View
CN1CCN(C(=O)Cc2c[nH]c3ncccc23)C(N2CCC(O)CC2)C1

SAD-SAT-f25ee457-10
0.171

View
CCCNC(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21

MAR-TRE-d0525fbf-57
0.171

View
C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)Nc1c(C)cccc1CC)c1cccnc1

LON-WEI-b8d98729-46
0.171

View
Cn1c(C(=O)N(c2ccc(C(C)(C)C)cc2)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)c[nH]c1=O

ALP-POS-305f6ec3-57
0.171

View
Cn1c(=O)c2c(nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)n2CC(=O)c2ccc(Br)cc2)n(C)c1=O

BRU-UNI-248b30bc-44
0.171

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CCOC(=O)C(Nc1c[nH]nc1CCl)C(C)C

MAR-TRE-423310b6-23
0.170

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CCCCCCC(C(=O)O)c1nc(O)oc1CCl

MAR-TRE-8a25d817-61
0.170

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Cn1c(=O)c(=O)n(CC(=O)O)c2ncccc21

MAR-TRE-7f7bb9f0-87
0.170

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CC(=O)c1cc(Cl)ccc1NC(=O)c1conc1CCl

MAR-TRE-a78003aa-93
0.170

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Cc1ccncc1NC(=O)CN1CCN(C)C(=O)C1

BEN-DND-6de5dfa0-5
0.170

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Cc1ccc(Cl)cc1CN1CCN(C(=O)CCl)C(=O)C1

ASH-SAT-43770c7d-4
0.170

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CCOC(=O)c1cc2c(=O)[nH]c(=O)n(CC)c2nc1C

MAT-POS-b5746674-135
0.170

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CCNC(=O)CC1(CC(=O)Nc2cccc(Cl)c2)C(=O)Nc2ccccc21

MIC-UNK-10ba69b4-2
0.170

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CNC(=O)C1CN(C)CCN1C(=O)Cc1c[nH]c2ncccc12

NIC-BIO-ec630548-3
0.170

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CC(=O)N1CCOC(CNc2cc(-c3ccccc3)nc3ccnn23)C1

MAR-TRE-dab8f6ea-32
0.170

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O=C(CN1C(=O)CSc2ncccc21)NCc1ccc2c(c1)OCO2

MAR-TRE-d0525fbf-52
0.170

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CC(=O)N1CCN(Cc2cccs2)C2CC(=O)N(c3cnccc3C)C21

DOU-UNK-b5326f8f-8
0.170

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Discussion:

Contributor: Kristijan Vukovic, Mario Negri Institute for Pharmacological Research - Tue, 30 Jun 2020 12:23:09 +0000