ID: ALA5276326

Max Phase: Preclinical

Molecular Formula: C18H19NO3

Molecular Weight: 297.35

Representations

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

Standard InChI:  InChI=1S/C18H19NO3/c1-18(2,22)15-9-12(7-8-16(15)20)17(21)19-10-13-5-3-4-6-14(13)11-19/h3-9,20,22H,10-11H2,1-2H3

Standard InChI Key:  GVFOCRVPACSJDC-UHFFFAOYSA-N

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

Properties

Molecular Weight: 297.35

Molecular Weight (Monoisotopic): 297.1365

AlogP: 2.78

#Rotatable Bonds: 2

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: 2.37

CX LogD: 2.36

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.90

Np Likeness Score: -0.38

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