(5-fluoroisoindolin-2-yl)(4-hydroxy-3-(2-hydroxy-5-phenylpentan-2-yl)phenyl)methanone

ID: ALA5273850

Chembl Id: CHEMBL5273850

Max Phase: Preclinical

Molecular Formula: C26H26FNO3

Molecular Weight: 419.50

Names and Identifiers

Canonical SMILES:  CC(O)(CCCc1ccccc1)c1cc(C(=O)N2Cc3ccc(F)cc3C2)ccc1O

Standard InChI:  InChI=1S/C26H26FNO3/c1-26(31,13-5-8-18-6-3-2-4-7-18)23-15-19(10-12-24(23)29)25(30)28-16-20-9-11-22(27)14-21(20)17-28/h2-4,6-7,9-12,14-15,29,31H,5,8,13,16-17H2,1H3

Standard InChI Key:  CRJBRLBNXARYEQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5273850

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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: 419.50

Molecular Weight (Monoisotopic): 419.1897

AlogP: 4.92

#Rotatable Bonds: 6

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: 8.80

CX Basic pKa:

CX LogP: 5.06

CX LogD: 5.04

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.60

Np Likeness Score: -0.56

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