ID: ALA4286568

Max Phase: Preclinical

Molecular Formula: C21H21F3N4O

Molecular Weight: 402.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccccc1CCn1nnc2c1CCN(c1ccc(C(F)(F)F)cc1)C2

Standard InChI:  InChI=1S/C21H21F3N4O/c1-29-20-5-3-2-4-15(20)10-13-28-19-11-12-27(14-18(19)25-26-28)17-8-6-16(7-9-17)21(22,23)24/h2-9H,10-14H2,1H3

Standard InChI Key:  CGKURFLUZJZXCB-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: 402.42

Molecular Weight (Monoisotopic): 402.1667

AlogP: 4.11

#Rotatable Bonds: 5

Polar Surface Area: 43.18

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.56

CX LogP: 4.40

CX LogD: 4.40

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.64

Np Likeness Score: -1.54

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