(4-hydroxy-3-(2-hydroxy-5-phenylpent-3-yn-2-yl)phenyl)(isoindolin-2-yl)methanone

ID: ALA5276395

Chembl Id: CHEMBL5276395

Max Phase: Preclinical

Molecular Formula: C26H23NO3

Molecular Weight: 397.47

Names and Identifiers

Canonical SMILES:  CC(O)(C#CCc1ccccc1)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,10,17-18H2,1H3

Standard InChI Key:  MZPYYALKRAEJPL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5276395

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 397.47

Molecular Weight (Monoisotopic): 397.1678

AlogP: 4.00

#Rotatable Bonds: 3

Polar Surface Area: 60.77

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.68

CX Basic pKa:

CX LogP: 4.66

CX LogD: 4.64

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.66

Np Likeness Score: -0.39

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]

Source

Source(1):

• Scientific Literature