ID: ALA2376167

Max Phase: Preclinical

Molecular Formula: C18H16FN3O3S

Molecular Weight: 373.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)Nc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(F)cc2)n1

Standard InChI:  InChI=1S/C18H16FN3O3S/c1-12(23)20-18-11-17(13-3-9-16(10-4-13)26(2,24)25)22(21-18)15-7-5-14(19)6-8-15/h3-11H,1-2H3,(H,20,21,23)

Standard InChI Key:  WWKRAFMFFKHIMZ-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: 373.41

Molecular Weight (Monoisotopic): 373.0896

AlogP: 3.04

#Rotatable Bonds: 4

Polar Surface Area: 81.06

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.37

CX Basic pKa: 0.55

CX LogP: 2.44

CX LogD: 2.44

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.76

Np Likeness Score: -1.67

References

1. Inoue T, Morita M, Tojo T, Nagashima A, Moritomo A, Imai K, Miyake H..  (2013)  Synthesis and SAR study of new thiazole derivatives as vascular adhesion protein-1 (VAP-1) inhibitors for the treatment of diabetic macular edema: part 2.,  21  (9): [PMID:23540955] [10.1016/j.bmc.2013.02.048]

Source

Source(1):

• Scientific Literature