ID: ALA1910146

Max Phase: Preclinical

Molecular Formula: C20H20N2O2

Molecular Weight: 320.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(NC(=O)C(=O)c2c[nH]c3cc(C(C)C)ccc23)cc1

Standard InChI:  InChI=1S/C20H20N2O2/c1-12(2)14-6-9-16-17(11-21-18(16)10-14)19(23)20(24)22-15-7-4-13(3)5-8-15/h4-12,21H,1-3H3,(H,22,24)

Standard InChI Key:  RKSOWXPYHYKFCP-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: 320.39

Molecular Weight (Monoisotopic): 320.1525

AlogP: 4.42

#Rotatable Bonds: 4

Polar Surface Area: 61.96

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.69

CX Basic pKa:

CX LogP: 4.78

CX LogD: 4.78

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.55

Np Likeness Score: -0.90

References

1. Thompson MJ, Louth JC, Ferrara S, Jackson MP, Sorrell FJ, Cochrane EJ, Gever J, Baxendale S, Silber BM, Roehl HH, Chen B..  (2011)  Discovery of 6-substituted indole-3-glyoxylamides as lead antiprion agents with enhanced cell line activity, improved microsomal stability and low toxicity.,  46  (9): [PMID:21726921] [10.1016/j.ejmech.2011.06.013]

Source

Source(1):

• Scientific Literature