(4-hydroxy-3-(2-hydroxy-5-(m-tolyl)pentan-2-yl)phenyl)(isoindolin-2-yl)methanone

ID: ALA5290423

Chembl Id: CHEMBL5290423

Max Phase: Preclinical

Molecular Formula: C27H29NO3

Molecular Weight: 415.53

Names and Identifiers

Canonical SMILES:  Cc1cccc(CCCC(C)(O)c2cc(C(=O)N3Cc4ccccc4C3)ccc2O)c1

Standard InChI:  InChI=1S/C27H29NO3/c1-19-7-5-8-20(15-19)9-6-14-27(2,31)24-16-21(12-13-25(24)29)26(30)28-17-22-10-3-4-11-23(22)18-28/h3-5,7-8,10-13,15-16,29,31H,6,9,14,17-18H2,1-2H3

Standard InChI Key:  UDGCJFIFISSKBF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5290423

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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: 415.53

Molecular Weight (Monoisotopic): 415.2147

AlogP: 5.09

#Rotatable Bonds: 6

Polar Surface Area: 60.77

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.80

CX Basic pKa:

CX LogP: 5.43

CX LogD: 5.42

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.59

Np Likeness Score: -0.37

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