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ID: ALA365261
Max Phase: Preclinical
Molecular Formula: C15H14N2O6
Molecular Weight: 318.29
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: CC(NC(=O)/C(=C\c1ccco1)NC(=O)c1ccco1)C(=O)O
Standard InChI: InChI=1S/C15H14N2O6/c1-9(15(20)21)16-13(18)11(8-10-4-2-6-22-10)17-14(19)12-5-3-7-23-12/h2-9H,1H3,(H,16,18)(H,17,19)(H,20,21)/b11-8+
Standard InChI Key: YKCHBOMSVGFEOO-DHZHZOJOSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Properties Molecular Weight: 318.29Molecular Weight (Monoisotopic): 318.0852AlogP: 1.23#Rotatable Bonds: 6Polar Surface Area: 121.78Molecular Species: ACIDHBA: 5HBD: 3#RO5 Violations: 0HBA (Lipinski): 8HBD (Lipinski): 3#RO5 Violations (Lipinski): 0CX Acidic pKa: 3.37CX Basic pKa: CX LogP: 0.24CX LogD: -3.17Aromatic Rings: 2Heavy Atoms: 23QED Weighted: 0.69Np Likeness Score: -1.33
References 1. Oh M, Im I, Lee YJ, Kim YH, Yoon JH, Park HG, Higashiyama S, Kim YC, Park WJ.. (2004) Structure-based virtual screening and biological evaluation of potent and selective ADAM12 inhibitors., 14 (24): [PMID:15546732 ] [10.1016/j.bmcl.2004.09.082 ] 2. PubChem BioAssay data set,
