ID: ALA3235359

Max Phase: Preclinical

Molecular Formula: C27H28N2O2

Molecular Weight: 412.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cn(-c2cc3c(c(Cc4ccccc4)c2)C(=O)NCC3)c2c1C(=O)CC(C)(C)C2

Standard InChI:  InChI=1S/C27H28N2O2/c1-17-16-29(22-14-27(2,3)15-23(30)24(17)22)21-12-19-9-10-28-26(31)25(19)20(13-21)11-18-7-5-4-6-8-18/h4-8,12-13,16H,9-11,14-15H2,1-3H3,(H,28,31)

Standard InChI Key:  LIRXYOSHRDKVEH-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 412.53

Molecular Weight (Monoisotopic): 412.2151

AlogP: 4.82

#Rotatable Bonds: 3

Polar Surface Area: 51.10

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.31

CX LogD: 5.31

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.67

Np Likeness Score: 0.05

References

1. Ernst JT, Neubert T, Liu M, Sperry S, Zuccola H, Turnbull A, Fleck B, Kargo W, Woody L, Chiang P, Tran D, Chen W, Snyder P, Alcacio T, Nezami A, Reynolds J, Alvi K, Goulet L, Stamos D..  (2014)  Identification of novel HSP90α/β isoform selective inhibitors using structure-based drug design. demonstration of potential utility in treating CNS disorders such as Huntington's disease.,  57  (8): [PMID:24673104] [10.1021/jm500042s]

Source

Source(1):

• Scientific Literature