ID: ALA3804953

Max Phase: Preclinical

Molecular Formula: C7H4BrN3O2

Molecular Weight: 242.03

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1[nH]c2nccc(Br)c2[nH]c1=O

Standard InChI:  InChI=1S/C7H4BrN3O2/c8-3-1-2-9-5-4(3)10-6(12)7(13)11-5/h1-2H,(H,10,12)(H,9,11,13)

Standard InChI Key:  GOYADDVNEFFQRY-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: 242.03

Molecular Weight (Monoisotopic): 240.9487

AlogP: 0.37

#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: 10.07

CX Basic pKa: 2.21

CX LogP: 0.78

CX LogD: 0.78

Aromatic Rings: 2

Heavy Atoms: 13

QED Weighted: 0.65

Np Likeness Score: -0.57

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