ID: ALA3805642

Max Phase: Preclinical

Molecular Formula: C8H6FN3O2

Molecular Weight: 195.15

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1c(F)cnc2[nH]c(=O)c(=O)[nH]c12

Standard InChI:  InChI=1S/C8H6FN3O2/c1-3-4(9)2-10-6-5(3)11-7(13)8(14)12-6/h2H,1H3,(H,11,13)(H,10,12,14)

Standard InChI Key:  PGCLUISHINNHMT-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: 195.15

Molecular Weight (Monoisotopic): 195.0444

AlogP: 0.06

#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: 10.25

CX Basic pKa: 1.86

CX LogP: 0.66

CX LogD: 0.66

Aromatic Rings: 2

Heavy Atoms: 14

QED Weighted: 0.58

Np Likeness Score: -0.87

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