(4-hydroxy-3-(2-hydroxy-4-phenylbutan-2-yl)phenyl)(isoindolin-2-yl)methanone

ID: ALA5270073

Chembl Id: CHEMBL5270073

Max Phase: Preclinical

Molecular Formula: C25H25NO3

Molecular Weight: 387.48

Names and Identifiers

Canonical SMILES:  CC(O)(CCc1ccccc1)c1cc(C(=O)N2Cc3ccccc3C2)ccc1O

Standard InChI:  InChI=1S/C25H25NO3/c1-25(29,14-13-18-7-3-2-4-8-18)22-15-19(11-12-23(22)27)24(28)26-16-20-9-5-6-10-21(20)17-26/h2-12,15,27,29H,13-14,16-17H2,1H3

Standard InChI Key:  KWTUYGCTUXGJPC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5270073

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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: 387.48

Molecular Weight (Monoisotopic): 387.1834

AlogP: 4.39

#Rotatable Bonds: 5

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: 4.47

CX LogD: 4.46

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.68

Np Likeness Score: -0.28

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