ID: ALA2088586

Max Phase: Preclinical

Molecular Formula: C20H10F4N2O2

Molecular Weight: 386.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1ccn2nc(Oc3ccc(F)cc3F)ccc2c1-c1c(F)cccc1F

Standard InChI:  InChI=1S/C20H10F4N2O2/c21-11-4-6-17(14(24)10-11)28-18-7-5-15-20(16(27)8-9-26(15)25-18)19-12(22)2-1-3-13(19)23/h1-10H

Standard InChI Key:  SOVZJLPDHNBNIT-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: 386.30

Molecular Weight (Monoisotopic): 386.0678

AlogP: 4.71

#Rotatable Bonds: 3

Polar Surface Area: 43.60

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:

CX LogP: 4.39

CX LogD: 4.39

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.48

Np Likeness Score: -1.40

References

1. Tynebor RM, Chen MH, Natarajan SR, O'Neill EA, Thompson JE, Fitzgerald CE, O'Keefe SJ, Doherty JB..  (2012)  Synthesis and biological activity of pyridopyridazin-6-one p38α MAP kinase inhibitors. Part 2.,  22  (18): [PMID:22901390] [10.1016/j.bmcl.2012.07.035]

Source

Source(1):

• Scientific Literature