ID: ALA4294877

Max Phase: Preclinical

Molecular Formula: C19H16F4N4

Molecular Weight: 376.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  Fc1cccc(Cn2nnc3c2CCN(c2ccc(C(F)(F)F)cc2)C3)c1

Standard InChI:  InChI=1S/C19H16F4N4/c20-15-3-1-2-13(10-15)11-27-18-8-9-26(12-17(18)24-25-27)16-6-4-14(5-7-16)19(21,22)23/h1-7,10H,8-9,11-12H2

Standard InChI Key:  IBJMOJJQKOZSJY-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: 376.36

Molecular Weight (Monoisotopic): 376.1311

AlogP: 4.05

#Rotatable Bonds: 3

Polar Surface Area: 33.95

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.54

CX LogP: 4.41

CX LogD: 4.41

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.65

Np Likeness Score: -2.11

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