ID: ALA184452

Max Phase: Preclinical

Molecular Formula: C21H26N4O3

Molecular Weight: 382.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCO/N=C/c1ccc(OCCCCN2CCN(c3ccncc3)C2=O)cc1

Standard InChI:  InChI=1S/C21H26N4O3/c1-2-28-23-17-18-5-7-20(8-6-18)27-16-4-3-13-24-14-15-25(21(24)26)19-9-11-22-12-10-19/h5-12,17H,2-4,13-16H2,1H3/b23-17+

Standard InChI Key:  OIJRIPURQCGXNN-HAVVHWLPSA-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: 382.46

Molecular Weight (Monoisotopic): 382.2005

AlogP: 3.55

#Rotatable Bonds: 10

Polar Surface Area: 67.26

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.55

CX LogP: 2.48

CX LogD: 2.48

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.36

Np Likeness Score: -1.56

References

1. Chern JH, Lee CC, Chang CS, Lee YC, Tai CL, Lin YT, Shia KS, Lee CY, Shih SR..  (2004)  Synthesis and antienteroviral activity of a series of novel, oxime ether-containing pyridyl imidazolidinones.,  14  (20): [PMID:15380197] [10.1016/j.bmcl.2004.07.084]

2. Johannes Zuegg, Alysha Elliott, Maite Amado, Emma Cowie, Ali Hinton, Geraldine Kaeslin, Angela Kavanagh, Anne Kunert, Gabriell Lowe, Soumya Ramu, Janet Reid, Robin Trauer, Mathilde Desselle, Ruth Neale, Karl Hansford, Mark Blascovich, Matthew Cooper. CO-ADD screening of MMV (CH) - Pandemic Response Box,  [10.6019/CHEMBL4513161]

Source

Source(2):

• Scientific Literature
• CO-ADD antimicrobial screening data