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ID: ALA1577740
Max Phase: Preclinical
Molecular Formula: C9H9NO4
Molecular Weight: 195.17
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: NC(=O)COc1ccccc1C(=O)O
Standard InChI: InChI=1S/C9H9NO4/c10-8(11)5-14-7-4-2-1-3-6(7)9(12)13/h1-4H,5H2,(H2,10,11)(H,12,13)
Standard InChI Key: UKHQVRKUAZGYQM-UHFFFAOYSA-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: 195.17Molecular Weight (Monoisotopic): 195.0532AlogP: 0.25#Rotatable Bonds: 4Polar Surface Area: 89.62Molecular Species: ACIDHBA: 3HBD: 2#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 3#RO5 Violations (Lipinski): 0CX Acidic pKa: 3.70CX Basic pKa: CX LogP: 0.14CX LogD: -3.16Aromatic Rings: 1Heavy Atoms: 14QED Weighted: 0.72Np Likeness Score: -1.00
References 1. PubChem BioAssay data set, 2. Khedkar SA, Sun X, Rigby AC, Feinberg MW.. (2015) Discovery of small molecule inhibitors to Krüppel-like factor 10 (KLF10): implications for modulation of T regulatory cell differentiation., 58 (3): [PMID:25581017 ] [10.1021/jm5018187 ]
