ID: ALA3220548

Max Phase: Preclinical

Molecular Formula: C18H10F4N2O2

Molecular Weight: 362.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1c(C(=O)c2ccc(F)cc2F)ccc(=O)n1-c1c(F)cccc1F

Standard InChI:  InChI=1S/C18H10F4N2O2/c19-9-4-5-10(14(22)8-9)17(26)11-6-7-15(25)24(18(11)23)16-12(20)2-1-3-13(16)21/h1-8H,23H2

Standard InChI Key:  SDWCOPUSJBCAAX-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: 362.28

Molecular Weight (Monoisotopic): 362.0678

AlogP: 3.21

#Rotatable Bonds: 3

Polar Surface Area: 65.09

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.16

CX LogD: 3.16

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.57

Np Likeness Score: -1.06

References

1. Charlton MH, Brotherton DH, Owen J, Clark VL, Testar RJ, Davies SJ, Moffat DFC.  (2012)  Monocyte and macrophage selective anti-inflammatory kinase inhibitors,  3  (9): [10.1039/C2MD20158E]

Source

Source(1):

• Scientific Literature