(3-(5-(3-chlorophenyl)-2-hydroxypentan-2-yl)-4-hydroxyphenyl)(isoindolin-2-yl)methanone

ID: ALA5274479

Chembl Id: CHEMBL5274479

Max Phase: Preclinical

Molecular Formula: C26H26ClNO3

Molecular Weight: 435.95

Names and Identifiers

Canonical SMILES:  CC(O)(CCCc1cccc(Cl)c1)c1cc(C(=O)N2Cc3ccccc3C2)ccc1O

Standard InChI:  InChI=1S/C26H26ClNO3/c1-26(31,13-5-7-18-6-4-10-22(27)14-18)23-15-19(11-12-24(23)29)25(30)28-16-20-8-2-3-9-21(20)17-28/h2-4,6,8-12,14-15,29,31H,5,7,13,16-17H2,1H3

Standard InChI Key:  LKQSKPZIFNESGJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5274479

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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: 435.95

Molecular Weight (Monoisotopic): 435.1601

AlogP: 5.43

#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: 5.52

CX LogD: 5.51

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.54

Np 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]

Source

Source(1):

• Scientific Literature