ID: ALA1910578

Max Phase: Preclinical

Molecular Formula: C20H18ClN3O3

Molecular Weight: 383.84

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1ccc(N2CCOCC2)cc1)C(=O)c1c[nH]c2cc(Cl)ccc12

Standard InChI:  InChI=1S/C20H18ClN3O3/c21-13-1-6-16-17(12-22-18(16)11-13)19(25)20(26)23-14-2-4-15(5-3-14)24-7-9-27-10-8-24/h1-6,11-12,22H,7-10H2,(H,23,26)

Standard InChI Key:  BCSGRGSIUPINQK-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: 383.84

Molecular Weight (Monoisotopic): 383.1037

AlogP: 3.48

#Rotatable Bonds: 4

Polar Surface Area: 74.43

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.77

CX Basic pKa: 0.96

CX LogP: 3.52

CX LogD: 3.52

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.53

Np Likeness Score: -1.55

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