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(E)-(4-hydroxy-3-(2-hydroxy-5-phenylpent-4-en-2-yl)phenyl)(isoindolin-2-yl)methanone ID: ALA5275106
Chembl Id: CHEMBL5275106
Max Phase: Preclinical
Molecular Formula: C26H25NO3
Molecular Weight: 399.49
Associated Items:
Names and Identifiers Canonical SMILES: CC(O)(C/C=C/c1ccccc1)c1cc(C(=O)N2Cc3ccccc3C2)ccc1O
Standard InChI: InChI=1S/C26H25NO3/c1-26(30,15-7-10-19-8-3-2-4-9-19)23-16-20(13-14-24(23)28)25(29)27-17-21-11-5-6-12-22(21)18-27/h2-14,16,28,30H,15,17-18H2,1H3/b10-7+
Standard InChI Key: VFOXVDRHVYHLKJ-JXMROGBWSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: 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: 399.49Molecular Weight (Monoisotopic): 399.1834AlogP: 4.86#Rotatable Bonds: 5Polar Surface Area: 60.77Molecular Species: NEUTRALHBA: 3HBD: 2#RO5 Violations: 0HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski): 0CX Acidic pKa: 8.79CX Basic pKa: CX LogP: 4.64CX LogD: 4.62Aromatic Rings: 3Heavy Atoms: 30QED Weighted: 0.64Np Likeness Score: -0.20
References 1. Mishra SJ, Reynolds TS, Merfeld T, Balch M, Peng S, Deng J, Matts R, Blagg BSJ.. (2022) Structure-Activity Relationship Study of Tertiary Alcohol Hsp90α-Selective Inhibitors with Novel Binding Mode., 13 (12.0): [PMID:36518703 ] [10.1021/acsmedchemlett.2c00327 ]
