ID: ALA3805223

Max Phase: Preclinical

Molecular Formula: C7H3BrClN3O2

Molecular Weight: 276.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1[nH]c2ncc(Cl)c(Br)c2[nH]c1=O

Standard InChI:  InChI=1S/C7H3BrClN3O2/c8-3-2(9)1-10-5-4(3)11-6(13)7(14)12-5/h1H,(H,11,13)(H,10,12,14)

Standard InChI Key:  WXVOPPXUDKVAEI-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: 276.48

Molecular Weight (Monoisotopic): 274.9097

AlogP: 1.03

#Rotatable Bonds: 0

Polar Surface Area: 78.61

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.04

CX Basic pKa: 0.33

CX LogP: 1.38

CX LogD: 1.38

Aromatic Rings: 2

Heavy Atoms: 14

QED Weighted: 0.71

Np Likeness Score: -0.86

References

1. Xie D, Lu J, Xie J, Cui J, Li TF, Wang YC, Chen Y, Gong N, Li XY, Fu L, Wang YX..  (2016)  Discovery and analgesic evaluation of 8-chloro-1,4-dihydropyrido[2,3-b]pyrazine-2,3-dione as a novel potent d-amino acid oxidase inhibitor.,  117  [PMID:27089209] [10.1016/j.ejmech.2016.04.017]

Source

Source(1):

• Scientific Literature