Molecule Details

VLA-UNK-c3e99b7a-10 View Submission
Cc1ccc(-c2cc(C(=O)NCc3cccc([C@@]4(C)NC(=O)NC4=O)c3)c3c(C)noc3n2)cc1
Molecular Properties
SMILES:
Cc1ccc(-c2cc(C(=O)NCc3cccc([C@@]4(C)NC(=O)NC4=O)c3)c3c(C)noc3n2)cc1
MW: 469.18
Fraction sp3: 0.19
HBA: 6
HBD: 3
Rotatable Bonds: 5
TPSA: 126.22
cLogP: 3.49
Covalent Warhead: ✗
Covalent Fragment: ✗

hydantoin

Cc1noc2nc(-c3ccc(F)cc3)cc(C(=O)NCc3cccc([C@@]4(C)NC(=O)NC4=O)c3)c12

VLA-UNK-c3e99b7a-6
0.889

View
Cc1cc(-c2cc(C(=O)NCc3cccc([C@@]4(C)NC(=O)NC4=O)c3)c3c(C)noc3n2)c(C)o1

VLA-UNK-c3e99b7a-2
0.735

View
CC1(c2cccc(CNC(=O)c3cncnc3)c2)NC(=O)NC1=O

MAR-TRE-66ac689e-1
0.500

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C[C@@]1(c2cccc(CNC(=O)[C@H]3CC(=O)N(c4cccc5ccccc45)C3)c2)NC(=O)NC1=O

VLA-UNK-c3e99b7a-4
0.383

View
C[C@]1(c2cccc(CNc3ccc4nnc(-c5ccccc5F)n4n3)c2)NC(=O)NC1=O

VLA-UNK-c3e99b7a-1
0.375

View
CC1(c2cccc(NC(=O)c3cncnc3)c2)NC(=O)NC1=O

MAR-TRE-66ac689e-8
0.299

View
CC1(c2ccc(CNC(=O)c3cc(C4CC4)nc4c3cnn4Cc3ccccc3)cc2)NC(=O)NC1=O

BEN-BAS-43e7cce2-1
0.295

View
Cc1cc(C(=O)Nc2cccc3nonc23)c2c(C)noc2n1

WIL-UNI-2a57d06c-30
0.276

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C[C@@]1(c2cccc(C(=O)N3CCC[C@H](c4n[nH]c(-c5ccccc5)n4)C3)c2)NC(=O)NC1=O

VLA-UNK-c3e99b7a-8
0.275

View
Cc1nc(-c2cccc(CNC(=O)c3cncnc3)c2)n[nH]1

MAR-TRE-8190bb11-80
0.265

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Cc1nc(-c2cccc(CNC(=O)c3cncnc3)c2)cs1

MAR-TRE-8190bb11-31
0.261

View
Cc1ccc(C(=O)Nc2cccc(CNC(=O)c3cncnc3)c2)cc1

MAR-TRE-9d18ae8c-11
0.261

View
CCC(=O)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-66ac689e-37
0.255

View
Cc1ccc(-c2cc(-c3ccccc3Cl)nc(NC(=O)NCc3ccccc3)n2)cc1

MAT-GRU-7002a1a0-1
0.250

View
Cn1ccnc1-c1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-8190bb11-8
0.250

View
COc1cc(C(=O)Nc2nc(-c3ccc(C)cc3)cs2)c(Br)c(OC)c1OC

MAT-POS-ea426761-11
0.246

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

MAR-TRE-9d18ae8c-83
0.246

View
CC1(c2ccc(C(=O)NC(=O)c3cncnc3)cc2)NC(=O)NC1=O

MAR-TRE-66ac689e-38
0.241

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O=C(NCc1cccc(CNC(=O)c2ccco2)c1)c1ccco1

MAR-TRE-fd17a9b8-37
0.240

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Cc1cccc(NC(=O)Nc2cccc(CNC(=O)c3cncnc3)c2)c1

MAR-TRE-9d18ae8c-43
0.239

View
O=C(NCc1cccc(Cl)c1)c1cncc2ccccc12

ALP-POS-76eab5ce-2
0.239

View
O=C(NCc1ccncc1)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-799db12b-97
0.237

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O=C(NCc1cccc(-c2ccccn2)c1)c1cncnc1

MAR-TRE-9d18ae8c-46
0.235

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CS(=O)(=O)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-66ac689e-73
0.232

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CCCC(=O)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-9d18ae8c-53
0.230

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O=C(NCc1cccc(NC(=O)C2CCCO2)c1)c1cncnc1

MAR-TRE-799db12b-4
0.230

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COC(=O)CCc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-92684b97-82
0.228

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O=C(O)c1ccc(-c2cccc(CNC(=O)c3cncnc3)c2)cc1

MAR-TRE-9d18ae8c-6
0.228

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O=C(NCc1cccc(N2CCOC2=O)c1)c1cncnc1

MAR-TRE-66ac689e-54
0.227

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COCC(=O)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-799db12b-33
0.224

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O=C(NCc1cccc(NC(=O)c2ccncc2)c1)c1cncnc1

MAR-TRE-799db12b-2
0.224

View
O=C(NCc1cccc(NC(=O)c2ccco2)c1)c1cncnc1

MAR-TRE-799db12b-3
0.224

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CN(C)CC(=O)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-799db12b-24
0.224

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CC(C)CC(=O)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-9d18ae8c-54
0.224

View
Cc1cccc(COC(=O)c2cccc3c2NC(=O)C3=O)c1

LOR-NOR-30067bb9-2
0.224

View
O=C(NCc1cccc(C(=O)NCc2ccco2)c1)c1cncnc1

MAR-TRE-66ac689e-33
0.222

View
CCC(C)C(=O)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-9d18ae8c-30
0.222

View
O=C(NCc1cccc(C(=O)NCC2CCCO2)c1)c1cncnc1

MAR-TRE-799db12b-18
0.221

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Cc1cccc(CC(=O)NCc2nnn(C)n2)c1

RAF-POL-b61b4b25-9
0.220

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Cc1c(C(=O)NCc2cccc(OCc3ccccn3)c2)sc2nc(Cc3ccccc3)[nH]c(=O)c12

IAN-BAS-09a74a47-1
0.220

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CC(C)(C)OCc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-799db12b-44
0.219

View
O=C(NCc1cccc(-c2cccnc2)c1)c1cncnc1

MAR-TRE-92684b97-81
0.219

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Cc1nc(C)c(CC(=O)NCCc2csc(-c3ccncc3)n2)c(=O)[nH]1

MAR-TRE-c8530538-11
0.218

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CN(C)C(=O)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-799db12b-27
0.217

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CC(C)C(=O)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-799db12b-16
0.217

View
Cc1nc(CN2CCN(C(=O)CCl)CC2)c(NCc2cccc(O)c2)c(=O)[nH]1

MAK-UNK-e4a48a85-27
0.217

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COCCn1cc(CC(=O)NCc2cccc(C)c2)c2cccnc21

MAR-TRE-3159af1a-4
0.216

View
O=C(NCc1ccc2c(c1)COCC2)c1cncnc1

MAR-TRE-4f781e27-88
0.216

View
CC1(c2cccc(CC(=O)Nc3cncc4ccccc34)c2)CC1

DAR-DIA-0cde14eb-46
0.215

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O=C1CN(S(=O)(=O)c2cccc(CNC(=O)c3cncnc3)c2)CCN1

MAR-TRE-799db12b-9
0.214

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Cc1ccncc1C(=O)NCc1ccc2c(c1)CN(C(=O)CC(F)(F)F)C2

BAR-COM-0f94fc3d-6
0.214

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Cc1ccc(-n2c(=O)n(CC(=O)NCc3cccc(F)c3)c3cccnc32)cc1

MAR-TRE-f6f5f473-22
0.214

View
Cc1cccc(CNC(=O)C[C@H]2Sc3ncccc3N(C)C2=O)c1

MAR-TRE-b77b7921-99
0.213

View
O=C(NCc1cccc(NS(=O)(=O)C2CC2)c1)c1cncnc1

MAR-TRE-9d18ae8c-36
0.212

View
Cc1ccnc(C)c1NC(=O)NCc1cccc(N2CCOCC2)c1

BAR-COM-0f94fc3d-33
0.211

View
CCc1nnc2c(=O)n(CC(=O)NCc3cccc(C)c3)c3cccnc3n12

MAR-TRE-74c6519b-7
0.211

View
O=C(NCc1nc(-c2cccc(O)c2)no1)c1cncnc1

MAR-TRE-8190bb11-83
0.210

View
O=C(NCc1cccc(C(=O)N2CCOCC2)c1)c1cnc2c(c1)c(=O)[nH]c(=O)n2Cc1ccccc1

IAN-BAS-647c7407-1
0.210

View
COc1cccc(CNC(=O)Cn2c(=O)n(-c3ccc(C)cc3)c3ncccc32)c1

MAR-TRE-04c86cea-33
0.209

View
O=C(NCc1cccc(N2CCCC2=O)c1)c1cncnc1

MAR-TRE-799db12b-69
0.208

View
Cc1cccc(CNC(=O)Cn2c(=O)c3nnc(C)n3c3ncccc32)c1

MAR-TRE-74c6519b-8
0.208

View
Cc1nc(-c2cccc(CNC(=O)Nc3cccc(CN4CCCC4=O)c3)c2)n[nH]1

ERI-BAS-bd3ef700-1
0.207

View
O=C(NCCc1ccc2c(c1)CCO2)NCc1cccc(N2C(=O)NC3(CCCC3)C2=O)c1

IAN-BAS-9ef79f6c-1
0.207

View
Cc1cccc(C(=O)NCCNC(=O)Cc2c[nH]c3ccccc23)c1

AAR-UNI-c25c2f1e-29
0.207

View
O=C(CCN1CCOCC1)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-a9136c7b-11
0.206

View
Cc1cc(CNC(=O)c2cncnc2)ccc1S(C)(=O)=O

MAR-TRE-92684b97-11
0.205

View
O=C(NCc1cccc(NC(=O)c2cccc(F)c2)c1)c1cncnc1

MAR-TRE-9d18ae8c-10
0.205

View
O=C(NCc1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1)c1cncnc1

MAR-TRE-9d18ae8c-49
0.205

View
O=C(NCc1cccc(N2CCCCC2=O)c1)c1cncnc1

MAR-TRE-9d18ae8c-65
0.205

View
O=C(Cc1cccc(C2(F)CC2)c1)Nc1cncc2ccccc12

DAR-DIA-0cde14eb-48
0.205

View
O=C(CCCCC1SCC2NC(=O)NC21)NCc1cccnc1

MAR-TRE-fd17a9b8-79
0.205

View
Cc1nc2ccc(NC(=O)NCc3ccc4[nH]c(=O)[nH]c4c3)cc2o1

WIL-UNI-2a57d06c-40
0.205

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Cc1ccc(-n2c(=O)n(CC(=O)NCc3ccncc3)c3cccnc32)cc1

MAR-TRE-74c6519b-39
0.205

View
Cc1cccc(CNC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)c1

MAR-TRE-74c6519b-70
0.205

View
Cc1ccc(C2=NOC(CNC(=O)CC3NC(=O)c4ccccc43)C2)cc1C

COM-UCB-1ef4e90e-15
0.205

View
CC(=O)NCc1cccc(NC(=O)Cc2cncnc2)c1

RAL-MED-2de63afb-12
0.204

View
O=C(NCc1cccc(NC(=O)c2ccccc2)c1)c1cncnc1

MAR-TRE-9d18ae8c-18
0.203

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

MAR-TRE-4f781e27-34
0.203

View
O=C(NCc1cccc(Cn2ccnc2)c1)c1cncnc1

MAR-TRE-8190bb11-34
0.203

View
O=C(NCc1cc(-c2ccc3c(c2)OCCO3)on1)c1cncnc1

MAR-TRE-a9136c7b-37
0.203

View
O=C(Cn1cccn1)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-799db12b-76
0.203

View
COc1ccc(CNc2nc(C)c(C(=O)NCc3ccco3)s2)cc1

MAR-TRE-fd17a9b8-81
0.203

View
O=C(Cc1cccc(C2(Cl)CC2)c1)Nc1cncc2ccccc12

DAR-DIA-0cde14eb-47
0.203

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

MAR-TRE-92684b97-22
0.203

View
Cc1cccc(C(=O)NCCCNC(=O)c2cccc(C)c2)c1

AAR-UNI-c25c2f1e-89
0.202

View
O=C(NCc1cccc(NC(=O)c2cccnc2)c1)c1cncnc1

MAR-TRE-4f781e27-2
0.202

View
Cc1ccc(-c2nc(NC(=O)c3cc4ccccc4o3)sc2C)cc1

MAT-POS-ea426761-6
0.202

View
O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-9d18ae8c-52
0.202

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

MAR-TRE-2fd8122f-73
0.202

View
COc1ccc(-n2c(=O)n(CC(=O)NCc3cccc(C)c3)c3cccnc32)cc1

MAR-TRE-3e4e6814-2
0.201

View
Cc1ccc(CNC(=O)Cn2c(=O)n(Cc3cccs3)c(=O)c3ncccc32)cc1

MAR-TRE-04c86cea-66
0.201

View
COc1ccc(CNC(=O)Cn2c(=O)n(-c3ccc(C)cc3)c3ncccc32)cc1OC

MAR-TRE-b77b7921-48
0.201

View
Cc1ncc2c(n1)CCC(NC(=O)NCc1cccc(N3C(=O)NC4(CCCC4)C3=O)c1)C2

ERI-BAS-50567787-1
0.201

View
Cc1nnc(SCC(=O)NCc2ccc3c(c2)CCC(=O)N3)s1

MAR-TRE-fd17a9b8-40
0.200

View
CCC(=O)NCCC(=O)N(Cc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1

JUA-UNI-b93289a4-5
0.200

View
O=C(CCCCC1SCC2NC(=O)NC21)NCc1ccco1

MAR-TRE-fd17a9b8-28
0.200

View
O=C(NCc1cccc(NC(=O)c2ccc(F)cc2)c1)c1cncnc1

MAR-TRE-9d18ae8c-7
0.200

View
Cc1ccncc1C(=O)NCc1ccc2c(c1)CN(C(C)C(=O)NC(C)(C)C)C2

BAR-COM-0f94fc3d-21
0.200

View
CCn1c(=O)c(=O)n(CC(=O)NCc2cccc(C)c2)c2cccnc21

MAR-TRE-74c6519b-25
0.200

View
CC(=O)Nc1ccc(OCC(=O)NCc2cccc(F)c2)nc1

MAR-TRE-4b834d9a-75
0.200

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Discussion:

Contributor: Vladas Oleinikovas - Sun, 14 Mar 2021 12:46:12 +0000