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((3R,4R,5R)-3-(benzyloxy)-4,5-dihydroxy-6-oxocyclohex-1-enyl)methyl acetate ID: ALA1938625
Chembl Id: CHEMBL1938625
Max Phase: Preclinical
Molecular Formula: C16H18O6
Molecular Weight: 306.31
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CC(=O)OCC1=C[C@@H](OCc2ccccc2)[C@H](O)[C@@H](O)C1=O
Standard InChI: InChI=1S/C16H18O6/c1-10(17)21-9-12-7-13(15(19)16(20)14(12)18)22-8-11-5-3-2-4-6-11/h2-7,13,15-16,19-20H,8-9H2,1H3/t13-,15+,16+/m1/s1
Standard InChI Key: XNLQDMMJSVOLLD-KBMXLJTQSA-N
Associated Targets(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
Calculated Properties Molecular Weight: 306.31Molecular Weight (Monoisotopic): 306.1103AlogP: 0.37#Rotatable Bonds: 5Polar Surface Area: 93.06Molecular Species: NEUTRALHBA: 6HBD: 2#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 12.24CX Basic pKa: ┄CX LogP: 0.54CX LogD: 0.54Aromatic Rings: 1Heavy Atoms: 22QED Weighted: 0.76Np Likeness Score: 1.29
References 1. Wang CH, Wu HT, Cheng HM, Yen TJ, Lu IH, Chang HC, Jao SC, Shing TK, Li WS.. (2011) Inhibition of glutathione S-transferase M1 by new gabosine analogues is essential for overcoming cisplatin resistance in lung cancer cells., 54 (24): [PMID:22085405 ] [10.1021/jm201131n ]