ID: ALA4292518

Max Phase: Preclinical

Molecular Formula: C26H26N4O3

Molecular Weight: 442.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)C1(Cc2ccccc2)CN(c2ccccc2)Cc2nnn(Cc3ccco3)c21

Standard InChI:  InChI=1S/C26H26N4O3/c1-2-32-25(31)26(16-20-10-5-3-6-11-20)19-29(21-12-7-4-8-13-21)18-23-24(26)30(28-27-23)17-22-14-9-15-33-22/h3-15H,2,16-19H2,1H3

Standard InChI Key:  KAYGSVKDJCBGOJ-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: 442.52

Molecular Weight (Monoisotopic): 442.2005

AlogP: 3.98

#Rotatable Bonds: 7

Polar Surface Area: 73.39

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.25

CX LogP: 4.69

CX LogD: 4.69

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.40

Np Likeness Score: -0.90

References

1. Karypidou K, Ribone SR, Quevedo MA, Persoons L, Pannecouque C, Helsen C, Claessens F, Dehaen W..  (2018)  Synthesis, biological evaluation and molecular modeling of a novel series of fused 1,2,3-triazoles as potential anti-coronavirus agents.,  28  (21): [PMID:30286952] [10.1016/j.bmcl.2018.09.019]

Source

Source(1):

• Scientific Literature