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4-(9-oxoxanthen-2-yl)oxybenzoic acid ID: ALA4749993
Chembl Id: CHEMBL4749993
PubChem CID: 162650998
Max Phase: Preclinical
Molecular Formula: C20H12O5
Molecular Weight: 332.31
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: O=C(O)c1ccc(Oc2ccc3oc4ccccc4c(=O)c3c2)cc1
Standard InChI: InChI=1S/C20H12O5/c21-19-15-3-1-2-4-17(15)25-18-10-9-14(11-16(18)19)24-13-7-5-12(6-8-13)20(22)23/h1-11H,(H,22,23)
Standard InChI Key: JDWZOPQQHHBSHB-UHFFFAOYSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: 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: 332.31Molecular Weight (Monoisotopic): 332.0685AlogP: 4.44#Rotatable Bonds: 3Polar Surface Area: 76.74Molecular Species: ACIDHBA: 4HBD: 1#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 4.30CX Basic pKa: ┄CX LogP: 4.12CX LogD: 1.15Aromatic Rings: 4Heavy Atoms: 25QED Weighted: 0.56Np Likeness Score: -0.02
References 1. Hayashi K,Kondo N,Omori N,Yoshimoto R,Hato M,Shigaki S,Nagasawa A,Ito M,Okuno T. (2021) Discovery of a benzimidazole series as the first highly potent and selective ACSL1 inhibitors., 33 [PMID:33285268 ] [10.1016/j.bmcl.2020.127722 ]