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ID: ALA1529282
Max Phase: Preclinical
Molecular Formula: C19H23NO4
Molecular Weight: 329.40
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: Cc1oc(C(C)(C)C)cc1C(=O)NC(Cc1ccccc1)C(=O)O
Standard InChI: InChI=1S/C19H23NO4/c1-12-14(11-16(24-12)19(2,3)4)17(21)20-15(18(22)23)10-13-8-6-5-7-9-13/h5-9,11,15H,10H2,1-4H3,(H,20,21)(H,22,23)
Standard InChI Key: MCSWOHOPDTWQCL-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: 329.40Molecular Weight (Monoisotopic): 329.1627AlogP: 3.31#Rotatable Bonds: 5Polar Surface Area: 79.54Molecular Species: ACIDHBA: 3HBD: 2#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski): 0CX Acidic pKa: 4.31CX Basic pKa: CX LogP: 3.56CX LogD: 0.60Aromatic Rings: 2Heavy Atoms: 24QED Weighted: 0.88Np Likeness Score: -0.50
References 1. PubChem BioAssay data set, 2. Li F, Zhao D, Ren J, Hao F, Liu G, Jin S, Jing Y, Cheng M.. (2013) 2-(2-Methylfuran-3-carboxamido)-3-phenylpropanoic acid, a potential CYP26A1 inhibitor to enhance all-trans retinoic acid-induced leukemia cell differentiation based on virtual screening and biological evaluation., 21 (11): [PMID:23601821 ] [10.1016/j.bmc.2013.03.044 ]
