ID: ALA3317507

Max Phase: Preclinical

Molecular Formula: C14H11N3O

Molecular Weight: 237.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)c1ccc(-c2nc3ccncc3[nH]2)cc1

Standard InChI:  InChI=1S/C14H11N3O/c1-9(18)10-2-4-11(5-3-10)14-16-12-6-7-15-8-13(12)17-14/h2-8H,1H3,(H,16,17)

Standard InChI Key:  WOBNZDVWZBZDTJ-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: 237.26

Molecular Weight (Monoisotopic): 237.0902

AlogP: 2.83

#Rotatable Bonds: 2

Polar Surface Area: 58.64

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.26

CX Basic pKa: 5.26

CX LogP: 1.62

CX LogD: 1.62

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.70

Np Likeness Score: -1.01

References

1. Loddo R, Briguglio I, Corona P, Piras S, Loriga M, Paglietti G, Carta A, Sanna G, Giliberti G, Ibba C, Farci P, La Colla P..  (2014)  Synthesis and antiviral activity of new phenylimidazopyridines and N-benzylidenequinolinamines derived by molecular simplification of phenylimidazo[4,5-g]quinolines.,  84  [PMID:25014745] [10.1016/j.ejmech.2014.07.011]

2. Carta A, Briguglio I, Piras S, Corona P, Ibba R, Laurini E, Fermeglia M, Pricl S, Desideri N, Atzori EM, La Colla P, Collu G, Delogu I, Loddo R..  (2016)  A combined in silico/in vitro approach unveils common molecular requirements for efficient BVDV RdRp binding of linear aromatic N-polycyclic systems.,  117  [PMID:27161176] [10.1016/j.ejmech.2016.03.080]

Source

Source(1):

• Scientific Literature