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methyl 2-((4-methyl-2-oxo-2H-chromen-7-yl)oxy)propanoate ID: ALA4061563
Chembl Id: CHEMBL4061563
Cas Number: 307546-45-8
PubChem CID: 3782756
Max Phase: Preclinical
Molecular Formula: C14H14O5
Molecular Weight: 262.26
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: COC(=O)C(C)Oc1ccc2c(C)cc(=O)oc2c1
Standard InChI: InChI=1S/C14H14O5/c1-8-6-13(15)19-12-7-10(4-5-11(8)12)18-9(2)14(16)17-3/h4-7,9H,1-3H3
Standard InChI Key: NPTOZJLCWXEGKK-UHFFFAOYSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: YesOral: 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
Calculated Properties Molecular Weight: 262.26Molecular Weight (Monoisotopic): 262.0841AlogP: 2.04#Rotatable Bonds: 3Polar Surface Area: 65.74Molecular Species: NEUTRALHBA: 5HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 2.12CX LogD: 2.12Aromatic Rings: 2Heavy Atoms: 19QED Weighted: 0.63Np Likeness Score: -0.57
References 1. Buchman CD, Hurley TD.. (2017) Inhibition of the Aldehyde Dehydrogenase 1/2 Family by Psoralen and Coumarin Derivatives., 60 (6): [PMID:28219011 ] [10.1021/acs.jmedchem.6b01825 ] 2. Li B, Yang K, Liang D, Jiang C, Ma Z.. (2021) Discovery and development of selective aldehyde dehydrogenase 1A1 (ALDH1A1) inhibitors., 209 [PMID:33328099 ] [10.1016/j.ejmech.2020.112940 ]