(3-((3,4-dimethylphenyl)thio)-4-hydroxyphenyl)(isoindolin-2-yl)methanone

ID: ALA5273198

Chembl Id: CHEMBL5273198

Max Phase: Preclinical

Molecular Formula: C23H21NO2S

Molecular Weight: 375.49

Names and Identifiers

Canonical SMILES:  Cc1ccc(Sc2cc(C(=O)N3Cc4ccccc4C3)ccc2O)cc1C

Standard InChI:  InChI=1S/C23H21NO2S/c1-15-7-9-20(11-16(15)2)27-22-12-17(8-10-21(22)25)23(26)24-13-18-5-3-4-6-19(18)14-24/h3-12,25H,13-14H2,1-2H3

Standard InChI Key:  AXEQZLWHIYQNKM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5273198

   ---

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: 375.49

Molecular Weight (Monoisotopic): 375.1293

AlogP: 5.32

#Rotatable Bonds: 3

Polar Surface Area: 40.54

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.70

CX Basic pKa:

CX LogP: 5.66

CX LogD: 5.49

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.67

Np Likeness Score: -1.12

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