ID: ALA351900

Max Phase: Preclinical

Molecular Formula: C15H8F3N3O5S

Molecular Weight: 399.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=[N+]([O-])c1cccc(-c2nc(OS(=O)(=O)C(F)(F)F)cc3cccnc23)c1

Standard InChI:  InChI=1S/C15H8F3N3O5S/c16-15(17,18)27(24,25)26-12-8-10-4-2-6-19-13(10)14(20-12)9-3-1-5-11(7-9)21(22)23/h1-8H

Standard InChI Key:  ZHSRABCDAAITJX-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: 399.31

Molecular Weight (Monoisotopic): 399.0137

AlogP: 3.43

#Rotatable Bonds: 4

Polar Surface Area: 112.29

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.83

CX LogP: 4.69

CX LogD: 4.69

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.29

Np Likeness Score: -1.22

References

1. Hersperger R, Bray-French K, Mazzoni L, Müller T..  (2000)  Palladium-catalyzed cross-coupling reactions for the synthesis of 6, 8-disubstituted 1,7-naphthyridines: a novel class of potent and selective phosphodiesterase type 4D inhibitors.,  43  (4): [PMID:10691693] [10.1021/jm991094u]

Source

Source(1):

• Scientific Literature