ID: ALA3407913

Max Phase: Preclinical

Molecular Formula: C12H9ClN2O2

Molecular Weight: 248.67

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(-c2cc(C(=O)O)ncn2)cc1Cl

Standard InChI:  InChI=1S/C12H9ClN2O2/c1-7-2-3-8(4-9(7)13)10-5-11(12(16)17)15-6-14-10/h2-6H,1H3,(H,16,17)

Standard InChI Key:  DFJNJNRBWMZOFO-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: 248.67

Molecular Weight (Monoisotopic): 248.0353

AlogP: 2.80

#Rotatable Bonds: 2

Polar Surface Area: 63.08

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 0.76

CX Basic pKa: 5.28

CX LogP: 1.59

CX LogD: -0.09

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.89

Np Likeness Score: -1.29

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