ID: ALA3613921

Max Phase: Preclinical

Molecular Formula: C14H11N3O3

Molecular Weight: 269.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1[nH]c(=O)n(Cc2cccc3ccccc23)nc1O

Standard InChI:  InChI=1S/C14H11N3O3/c18-12-13(19)16-17(14(20)15-12)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,16,19)(H,15,18,20)

Standard InChI Key:  DNIURSGRFSKVEF-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: 269.26

Molecular Weight (Monoisotopic): 269.0800

AlogP: 0.84

#Rotatable Bonds: 2

Polar Surface Area: 87.98

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.29

CX Basic pKa:

CX LogP: 1.98

CX LogD: -0.33

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.72

Np Likeness Score: -1.12

References

1. Hin N, Duvall B, Ferraris D, Alt J, Thomas AG, Rais R, Rojas C, Wu Y, Wozniak KM, Slusher BS, Tsukamoto T..  (2015)  6-Hydroxy-1,2,4-triazine-3,5(2H,4H)-dione Derivatives as Novel D-Amino Acid Oxidase Inhibitors.,  58  (18): [PMID:26309148] [10.1021/acs.jmedchem.5b00482]

2. Hin N, Duvall B, Berry JF, Ferraris DV, Rais R, Alt J, Rojas C, Slusher BS, Tsukamoto T..  (2016)  D-Amino acid oxidase inhibitors based on the 5-hydroxy-1,2,4-triazin-6(1H)-one scaffold.,  26  (8): [PMID:26965861] [10.1016/j.bmcl.2016.02.068]

Source

Source(1):

• Scientific Literature