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Cis-4-[(9-oxoxanthen-2-yl)oxymethyl]cyclohexanecarboxylic acid ID: ALA4798042
Chembl Id: CHEMBL4798042
Max Phase: Preclinical
Molecular Formula: C21H20O5
Molecular Weight: 352.39
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: O=c1c2ccccc2oc2ccc(OC[C@H]3CC[C@@H](C(=O)O)CC3)cc12
Standard InChI: InChI=1S/C21H20O5/c22-20-16-3-1-2-4-18(16)26-19-10-9-15(11-17(19)20)25-12-13-5-7-14(8-6-13)21(23)24/h1-4,9-11,13-14H,5-8,12H2,(H,23,24)/t13-,14+
Standard InChI Key: PYBWFJSCDZFBGN-OKILXGFUSA-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: 352.39Molecular Weight (Monoisotopic): 352.1311AlogP: 4.22#Rotatable Bonds: 4Polar Surface Area: 76.74Molecular Species: ACIDHBA: 4HBD: 1#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 3.92CX Basic pKa: ┄CX LogP: 4.14CX LogD: 0.94Aromatic Rings: 3Heavy Atoms: 26QED Weighted: 0.71Np Likeness Score: -0.14
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 ]