ID: ALA4287600

Max Phase: Preclinical

Molecular Formula: C17H23FN4

Molecular Weight: 302.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCn1nnc2c1CCN(c1ccc(F)cc1)C2

Standard InChI:  InChI=1S/C17H23FN4/c1-2-3-4-5-11-22-17-10-12-21(13-16(17)19-20-22)15-8-6-14(18)7-9-15/h6-9H,2-5,10-13H2,1H3

Standard InChI Key:  JEAFHNVAOSBOSK-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: 302.40

Molecular Weight (Monoisotopic): 302.1907

AlogP: 3.56

#Rotatable Bonds: 6

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: 0.56

CX LogP: 4.02

CX LogD: 4.02

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.77

Np Likeness Score: -1.76

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