Molecule Details

MAR-TRE-fd17a9b8-33 View Submission
CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(N)=O
Molecular Properties
SMILES:
CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(N)=O
MW: 337.1
Fraction sp3: 0.29
HBA: 6
HBD: 2
Rotatable Bonds: 7
TPSA: 102.9
cLogP: 0.94
Covalent Warhead: ✔️
Covalent Fragment: ✗
Source
Mcule: MCULE-6335867586
MolPort: MolPort-008-389-166

CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)N1CCc2ccccc2C1

MAR-TRE-fd17a9b8-58
0.390

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O=C(NCCc1ccncc1)c1ccccc1F

AAR-POS-d2a4d1df-10
0.364

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Cc1ccncc1NC(=O)CCNC(=O)c1ccccc1F

PET-SGC-2e937068-1
0.326

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CC(=O)Nc1cncc(CCNC(=O)c2ccccc2F)c1C

DOU-UNK-b5326f8f-2
0.308

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COCCn1cc(CCNC(=O)c2ccccc2F)c2cccnc21

MAR-TRE-3159af1a-68
0.297

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O=C(Nc1ccccc1)NC12CC(CCNC(=O)c3ccccc3F)CCN1C2

SAD-SAT-cefd50cc-5
0.286

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CN(Cc1cc(CCNC(=O)c2ccccc2F)ccn1)C(=O)NC1CC1

ASH-UNK-40b46b30-4
0.279

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O=C(SCF)C1CCN(C(=O)c2ccccc2F)CC1

GIA-UNK-995df016-14
0.264

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CCc1nnc2c(=O)n(CC(=O)NCc3ccccc3F)c3cccnc3n12

MAR-TRE-4b834d9a-9
0.257

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COC(=O)CCCC(=O)N1CCN(c2ccc(NC(=O)c3ccccc3F)cn2)CC1

MAR-TRE-74c6519b-96
0.252

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Cc1ccc(CNC(=O)c2ccccc2NC(=O)c2cncnc2)cc1

MAR-TRE-9d18ae8c-83
0.240

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CC(NC(=O)c1ccccc1OCC(N)=O)c1cnn(C)c1

BAR-COM-4e090d3a-62
0.240

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CN(Cc1ccccc1)C(=O)Cn1nnc(-c2ccccc2NC(=O)c2ccccc2F)n1

MAR-LAB-ff9967db-33
0.239

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CCn1c(=O)c(=O)n(CC(=O)NCc2ccccc2F)c2cccnc21

MAR-TRE-4b834d9a-33
0.235

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O=C(NCCNc1cccnn1)c1ccccc1NS(=O)(=O)c1cc(F)ccc1F

BAR-COM-4e090d3a-10
0.234

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NC(N)c1ccc(C(=O)NCc2ccc(C(=O)O)cc2)c(O)c1

RHY-UNK-4b26e9be-1
0.233

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

WIL-NOV-649f4ed0-4
0.232

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CC(O)(CNC(=O)c1cc(S(N)(=O)=O)ccc1F)c1ccccc1

WIL-UNI-1faa9b10-13
0.232

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CNCc1cc(-c2ccccc2F)n(CCCNC(=O)c2ccccc2)c1

MAK-UNK-0955449e-25
0.231

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O=C(Cc1csc(NC(=O)c2ccccc2F)n1)Nc1cccnc1

MAR-TRE-2fd8122f-53
0.231

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CCn1cnnc1CNC(=O)Cc1cc(F)c(Cl)cc1Cl

JUL-TUD-06b2044f-115
0.229

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O=C(CCSc1ccccc1F)NCCn1nc2ccccn2c1=O

AAR-UNI-c25c2f1e-48
0.229

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CCc1nnc2c(=O)n(CC(=O)NCc3ccc(F)cc3)c3cccnc3n12

MAR-TRE-4b834d9a-11
0.227

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

MAR-TRE-0fda4e82-84
0.227

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CC(=O)NCCNC(=O)c1ccccc1NC(=O)c1cncnc1

MAR-TRE-799db12b-20
0.226

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Cn1ccc(C(NC(=O)c2cncnc2)c2ccc(F)cc2)n1

MAR-TRE-66ac689e-100
0.226

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O=C(NCc1ccno1)c1ccccc1Oc1ccc(Cl)cc1Cl

BAR-COM-4e090d3a-42
0.225

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N#Cc1cnc(SCC(=O)Nc2ccccc2F)nc1N

MAR-TRE-a3327163-46
0.224

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O=C(NCc1nnc2c(=O)[nH]ccn12)Nc1cccc(F)c1

WIL-UNI-1faa9b10-12
0.223

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Cc1cccc(NC(=O)NCCC(=O)NCc2ccccn2)c1

AAR-UNI-c25c2f1e-98
0.222

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NC(=O)c1cc(NC(=O)NC(CCO)c2ccccc2F)ccc1F

WIL-UNI-1faa9b10-30
0.222

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Cn1ccc(C(NC(=O)c2cncnc2)c2ccc(Cl)cc2)n1

MAR-TRE-66ac689e-82
0.221

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NC(=O)c1cc(NC(=O)C(=O)NCc2ccccc2F)ccc1F

WIL-UNI-1faa9b10-28
0.221

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Cn1c(O)c(CNC(N)=O)c2ccccc21

SAN-PRS-3c4a6997-10
0.221

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O=C(NCc1ccno1)c1ccccc1OC1CCCCC1

BAR-COM-4e090d3a-65
0.220

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CCN1C(=O)C2(CCN(C(=O)NCCC(C)C)CC2)c2ccccc21

MAT-POS-b5746674-2
0.220

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NS(=O)(=O)c1ccccc1C(=O)NC[C@@H]1CCCO1

WIL-NOV-066c4001-1
0.220

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Cc1nnc2c(=O)n(CC(=O)NCc3ccccc3F)c3cccnc3n12

MAR-TRE-4b834d9a-15
0.218

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CN1CCn2c(CNC(=O)c3cncnc3)nnc2C1=O

MAR-TRE-be9ff7d2-92
0.216

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CCc1nnc2c(=O)n(CC(=O)NCc3ccc(Cl)cc3)c3cccnc3n12

MAR-TRE-4b834d9a-4
0.216

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Cc1cccc(-n2c(Cc3cccn3C)nnc2SCC(=O)NCc2ccc3c(c2)OCO3)c1

MAR-LAB-ff9967db-28
0.216

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NC(=O)c1cccc(NC(=O)NCC(O)c2c(F)cccc2F)c1

WIL-UNI-1faa9b10-46
0.215

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CCC(=O)NCc1ccccc1S(=O)(=O)NC

JUA-UNI-b93289a4-3
0.214

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O=C(Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2)c1cncnc1

MAR-TRE-92684b97-22
0.213

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CC(NC(=O)c1cncnc1)c1cccc(NC(=O)Cc2ccccc2F)c1

MAR-TRE-9d18ae8c-62
0.213

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CCC(=O)OC(C)n1cc(CNC)cc1-c1ccccc1F

MAK-UNK-0955449e-22
0.212

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CN(C)c1ccc2nnc(CNC(=O)c3cncnc3)n2n1

MAR-TRE-c317dd82-74
0.212

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NS(=O)(=O)c1ccc(F)c(C(=O)NCC(O)c2cccc(F)c2)c1

WIL-UNI-1faa9b10-15
0.212

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CC(C)n1cnnc1CNC(=O)C1CCOc2ccccc21

NAU-LAT-8502cac5-9
0.212

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O=C(NCCC(c1ccccc1)c1ccccc1)c1cnccn1

AUS-ARG-7cfdce8f-13
0.211

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CCn1cc(CNC(=O)c2cccnc2)cn1

MAK-UNK-2c1752f0-1
0.211

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CCc1nnc2c(=O)n(CC(=O)NCc3ccccc3)c3cccnc3n12

MAR-TRE-3e4e6814-7
0.211

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Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o1

KEI-TRE-fa9ada3e-16
0.211

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CCCSCC(=O)C(C#N)C(=O)Nc1ccccc1F

JOH-UNI-c7afdb96-9
0.211

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

MAR-TRE-a3327163-37
0.210

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CCc1nnc2c(=O)n(CC(=O)N[C@@H](C)c3ccccc3)c3cccnc3n12

MAR-TRE-4b834d9a-87
0.209

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CCc1nnc2c(=O)n(CC(=O)NCc3cccc(F)c3)c3cccnc3n12

MAR-TRE-4b834d9a-20
0.209

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Cc1ccc([C@H](C)NC(=O)NCc2ccccc2Cn2cccn2)cc1

AAR-UNI-c25c2f1e-17
0.208

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COCCn1cc(CC(=O)NCc2ccccc2F)c2cccnc21

MAR-TRE-3159af1a-5
0.208

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CCc1nnc2c(=O)n(CC(=O)NCc3ccc(C)cc3)c3cccnc3n12

MAR-TRE-74c6519b-5
0.207

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CNCc1cc(-c2ccccc2F)n(C(CCNC(=O)OC)c2cccnc2)c1

MAK-UNK-0955449e-4
0.207

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CNCc1cc(-c2ccccc2F)n(CC(C)O)c1

MAK-UNK-0955449e-23
0.207

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CCNC(NC(=O)N1C=COC=C1)c1ccc(N)cc1

JOR-WAB-5f511e4e-2
0.207

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Cc1ccc2nnc(CNC(=O)c3cncnc3)n2c1

MAR-TRE-8190bb11-73
0.206

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CNC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2Cl)c1

AAR-UNI-c25c2f1e-8
0.206

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CCCNC(=O)c1cc(S(=O)(=O)N2CCC(C(N)=O)CC2)ccc1OC

MAR-TRE-fd17a9b8-22
0.206

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CNCc1cc(-c2ccccc2F)n(C(c2ccccc2)c2c[nH]nn2)c1

MAK-UNK-0955449e-16
0.206

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CCC(=O)Nc1ccc(O)c(C(=O)NC[C@@H](O)c2ccc3ccccc3c2)c1

JUA-UNI-b93289a4-7
0.206

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CCc1nnc2c(=O)n(CC(=O)NCc3ccccc3C)c3cccnc3n12

MAR-TRE-74c6519b-9
0.205

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

MAR-TRE-0fda4e82-56
0.204

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C#CCNC(=O)c1ccccc1NC(=O)c1cncnc1

MAR-TRE-8190bb11-51
0.204

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Cc1nnc(NC(=O)Cc2cccc(Cl)c2F)s1

JAG-UCB-a3ef7265-10
0.204

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

MAR-TRE-a3327163-53
0.204

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O=C(NCCN1CCN(C(=O)CCl)CC1)c1cccc2ccccc12

STE-KUL-2e0d2e88-2
0.204

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COc1c(SC)cccc1C(=O)N1CCN(C(=O)C/C=C/F)CC1

JON-UNI-bb9dc649-10
0.204

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N#Cc1cccnc1SCC(=O)Nc1ccccc1F

MAR-TRE-1c920f6f-74
0.204

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CCn1c(=O)c(=O)n(CC(=O)NCc2ccccc2Cl)c2cccnc21

MAR-TRE-4b834d9a-95
0.204

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C=CC(=O)NCc1ccc(C(=O)N[C@H](CO)c2ccc(Br)c(F)c2)cc1

JUA-UNI-bc099708-4
0.204

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COc1ccccc1OCCNC(=O)c1cc(N)cc2ccccc12

DAR-DIA-8e329c92-2
0.204

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COc1ccccc1OCCNC(=O)c1cc(N)cc2ccccc12

JOH-UNI-abfda500-3
0.204

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CNCc1cc(-c2ccccc2F)n(C(C(=O)NC)c2cccnc2)c1

MAK-UNK-0955449e-3
0.204

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CNCc1cc(-c2ccccc2F)n(C(C)NC(=O)CCCNC(C)=O)c1

MAK-UNK-0955449e-2
0.204

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O=C(CCl)N1CCN(S(=O)(=O)c2ccccc2F)CC1

DRR-IMP-dff87f5e-5
0.202

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O=C(CCl)N1CCN(S(=O)(=O)c2ccccc2F)CC1

AAR-POS-d2a4d1df-34
0.202

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O=C(CCl)N1CCN(S(=O)(=O)c2ccccc2F)CC1

MAR-TRE-6a44bbf2-8
0.202

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NC(=O)CSc1nc(SCC(N)=O)c2ccccc2n1

MAR-TRE-f5c2d31c-30
0.202

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O=C(Nc1ccccc1C(=O)NCc1ccco1)c1cncnc1

MAR-TRE-799db12b-60
0.202

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CSc1ccccc1C(=O)Nc1nc(=O)c2ccccc2[nH]1

MAT-POS-ea426761-14
0.202

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O=C(Nc1ccccc1C(=O)NCc1cccnc1)c1cncnc1

MAR-TRE-4f781e27-34
0.202

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CC[C@H](C)C(=O)Nc1cccc(NC(=O)NCc2cccc(NC(N)=O)c2)c1

AAR-UNI-c25c2f1e-18
0.202

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CCNC(=O)c1cc(S(=O)(=O)N2CCC(C(N)=O)CC2)ccc1OC

MAR-TRE-fd17a9b8-50
0.202

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Cn1c(=O)c(=O)n(CC(=O)NCc2ccccc2F)c2cccnc21

MAR-TRE-4b834d9a-99
0.202

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CNCc1cc(-c2ccccc2F)n(C2CCN(C(N)=O)C2)c1

MAK-UNK-0955449e-15
0.202

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Cn1ccc(C(=O)NC(Cc2ccccc2)C(=O)C(=O)NCc2ccccn2)n1

MAR-SOS-82e3a7c7-6
0.202

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COc1cccc(-c2nc3c(c(SCC(N)=O)n2)COC(C)(C)C3)c1

MAR-TRE-f5c2d31c-82
0.202

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Cn1ccc(C(=O)NC(Cc2ccccc2)C(=O)C(=O)NCc2ccccn2)n1

MAR-SOS-c7881798-6
0.202

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COc1ccccc1OC(C)CNC(=O)c1cc(=O)[nH]c2cc(F)ccc12

MAT-POS-590ac91e-38
0.202

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COc1ccccc1OC(C)CNC(=O)c1cc(=O)[nH]c2ccc(F)cc12

MAT-POS-590ac91e-39
0.202

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O=C(NCc1ccccc1F)C1CCN(CCc2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-44
0.202

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CC1(CSc2ccccc2C(=O)Nc2cccnc2)NC(=O)NC1=O

MAR-TRE-2fd8122f-73
0.200

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Thu, 13 Aug 2020 16:20:31 +0000