ID: ALA4574088

Max Phase: Preclinical

Molecular Formula: C18H19FN4O2S

Molecular Weight: 374.44

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCc1cn(-c2cccc(S(=O)(=O)Nc3ccccc3F)c2)nn1

Standard InChI:  InChI=1S/C18H19FN4O2S/c1-2-3-7-14-13-23(22-20-14)15-8-6-9-16(12-15)26(24,25)21-18-11-5-4-10-17(18)19/h4-6,8-13,21H,2-3,7H2,1H3

Standard InChI Key:  QAYVSYXWOGJPFE-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 374.44

Molecular Weight (Monoisotopic): 374.1213

AlogP: 3.55

#Rotatable Bonds: 7

Polar Surface Area: 76.88

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.40

CX Basic pKa: 0.24

CX LogP: 4.03

CX LogD: 3.99

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.69

Np Likeness Score: -2.45

References

1. Brai A, Martelli F, Riva V, Garbelli A, Fazi R, Zamperini C, Pollutri A, Falsitta L, Ronzini S, Maccari L, Maga G, Giannecchini S, Botta M..  (2019)  DDX3X Helicase Inhibitors as a New Strategy To Fight the West Nile Virus Infection.,  62  (5): [PMID:30721061] [10.1021/acs.jmedchem.8b01403]

Source

Source(1):

• Scientific Literature