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

ID: ALA5277312

Chembl Id: CHEMBL5277312

Max Phase: Preclinical

Molecular Formula: C25H26N2O3

Molecular Weight: 402.49

Names and Identifiers

Canonical SMILES:  CC(O)(CCCc1ccccn1)c1cc(C(=O)N2Cc3ccccc3C2)ccc1O

Standard InChI:  InChI=1S/C25H26N2O3/c1-25(30,13-6-10-21-9-4-5-14-26-21)22-15-18(11-12-23(22)28)24(29)27-16-19-7-2-3-8-20(19)17-27/h2-5,7-9,11-12,14-15,28,30H,6,10,13,16-17H2,1H3

Standard InChI Key:  LOGHLOZOUICCKI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5277312

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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: 402.49

Molecular Weight (Monoisotopic): 402.1943

AlogP: 4.17

#Rotatable Bonds: 6

Polar Surface Area: 73.66

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.80

CX Basic pKa: 5.59

CX LogP: 3.57

CX LogD: 3.55

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.65

Np Likeness Score: -0.65

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