ID: ALA3407919

Max Phase: Preclinical

Molecular Formula: C12H6ClF3N2O3

Molecular Weight: 318.64

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)c1cc(-c2ccc(OC(F)(F)F)c(Cl)c2)ncn1

Standard InChI:  InChI=1S/C12H6ClF3N2O3/c13-7-3-6(1-2-10(7)21-12(14,15)16)8-4-9(11(19)20)18-5-17-8/h1-5H,(H,19,20)

Standard InChI Key:  HSGCDKCENGBLPX-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: 318.64

Molecular Weight (Monoisotopic): 318.0019

AlogP: 3.39

#Rotatable Bonds: 3

Polar Surface Area: 72.31

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 0.76

CX Basic pKa: 5.27

CX LogP: 2.51

CX LogD: 0.83

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.94

Np Likeness Score: -1.21

References

1. Toledo-Sherman LM, Prime ME, Mrzljak L, Beconi MG, Beresford A, Brookfield FA, Brown CJ, Cardaun I, Courtney SM, Dijkman U, Hamelin-Flegg E, Johnson PD, Kempf V, Lyons K, Matthews K, Mitchell WL, O'Connell C, Pena P, Powell K, Rassoulpour A, Reed L, Reindl W, Selvaratnam S, Friley WW, Weddell DA, Went NE, Wheelan P, Winkler C, Winkler D, Wityak J, Yarnold CJ, Yates D, Munoz-Sanjuan I, Dominguez C..  (2015)  Development of a series of aryl pyrimidine kynurenine monooxygenase inhibitors as potential therapeutic agents for the treatment of Huntington's disease.,  58  (3): [PMID:25590515] [10.1021/jm501350y]

Source

Source(1):

• Scientific Literature