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(4-hydroxy-3-(2-hydroxy-5-phenylpent-4-yn-2-yl)phenyl)(isoindolin-2-yl)methanone ID: ALA5279033
Chembl Id: CHEMBL5279033
Max Phase: Preclinical
Molecular Formula: C26H23NO3
Molecular Weight: 397.47
Associated Items:
Names and Identifiers Canonical SMILES: CC(O)(CC#Cc1ccccc1)c1cc(C(=O)N2Cc3ccccc3C2)ccc1O
Standard InChI: InChI=1S/C26H23NO3/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/h2-6,8-9,11-14,16,28,30H,15,17-18H2,1H3
Standard InChI Key: MHSIPJGKEHUWFL-UHFFFAOYSA-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: 397.47Molecular Weight (Monoisotopic): 397.1678AlogP: 4.20#Rotatable Bonds: 3Polar 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: 4.50CX LogD: 4.49Aromatic Rings: 3Heavy Atoms: 30QED Weighted: 0.65Np Likeness Score: -0.51
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 ]
