ID: ALA4287918

Max Phase: Preclinical

Molecular Formula: C28H28N4O2

Molecular Weight: 452.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)C1(Cc2ccccc2)CN(c2ccccc2)Cc2nnn(Cc3ccccc3)c21

Standard InChI:  InChI=1S/C28H28N4O2/c1-2-34-27(33)28(18-22-12-6-3-7-13-22)21-31(24-16-10-5-11-17-24)20-25-26(28)32(30-29-25)19-23-14-8-4-9-15-23/h3-17H,2,18-21H2,1H3

Standard InChI Key:  RKPJJIAZSZXHPM-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: 452.56

Molecular Weight (Monoisotopic): 452.2212

AlogP: 4.39

#Rotatable Bonds: 7

Polar Surface Area: 60.25

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.26

CX LogP: 5.63

CX LogD: 5.63

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.39

Np Likeness Score: -0.71

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