Structural Complex
Chemical ID: A1D51
IUPAC Name: ~{N}-[(1~{S},2~{R})-2-[[4-cyclopropyl-2-(methylcarbamoyl)-6-nitro-phenyl]amino]cyclohexyl]-2-oxidanylidene-1~{H}-quinoline-4-carboxamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(N[C@H]1CCCC[C@H]1Nc1ccc(C2CC2)cc1)c1cc(=O)[nH]c2ccccc12
InChI: InChI=1S/C25H27N3O2/c29-24-15-20(19-5-1-2-6-21(19)27-24)25(30)28-23-8-4-3-7-22(23)26-18-13-11-17(12-14-18)16-9-10-16/h1-2,5-6,11-16,22-23,26H,3-4,7-10H2,(H,27,29)(H,28,30)/t22-,23+/m1/s1
InChI Key: WKYYFDWMAAWRQY-PKTZIBPZSA-N
Physiochemical Descriptor:
Formula: C27 H29 N5 O5
Molecular weight: 503.550
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 4
Rotatable Bonds: 8
Heavy Atoms: 37
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 ~{N}-[(1~{S},2~{R})-2-[[4-cyclopropyl-2-(methylcarbamoyl)-6-nitro-phenyl]amino]cyclohexyl]-2-oxidanylidene-1~{H}-quinoline-4-carboxamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C27H29N5O5/c1-28-26(34)19-12-16(15-10-11-15)13-23(32(36)37)25(19)30-21-8-4-5-9-22(21)31-27(35)18-14-24(33)29-20-7-3-2-6-17(18)20/h2-3,6-7,12-15,21-22,30H,4-5,8-11H2,1H3,(H,28,34)(H,29,33)(H,31,35)/t21-,22+/m1/s1
InChIKey InChI 1.06 MVXGEYVENMHUPC-YADHBBJMSA-N
SMILES_CANONICAL CACTVS 3.385 CNC(=O)c1cc(cc(c1N[C@@H]2CCCC[C@@H]2NC(=O)C3=CC(=O)Nc4ccccc34)[N+]([O-])=O)C5CC5
SMILES CACTVS 3.385 CNC(=O)c1cc(cc(c1N[CH]2CCCC[CH]2NC(=O)C3=CC(=O)Nc4ccccc34)[N+]([O-])=O)C5CC5
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CNC(=O)c1cc(cc(c1N[C@@H]2CCCC[C@@H]2NC(=O)C3=CC(=O)Nc4c3cccc4)[N+](=O)[O-])C5CC5
SMILES OpenEye OEToolkits 2.0.7 CNC(=O)c1cc(cc(c1NC2CCCCC2NC(=O)C3=CC(=O)Nc4c3cccc4)[N+](=O)[O-])C5CC5
Chemical Database Mapping
Database Reference ID
ChEMBL CHEMBL5558007
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