ID: ALA1302947

Max Phase: Preclinical

Molecular Formula: C14H12N6O3

Molecular Weight: 312.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Cn1nnc(-c2ccccc2)n1)NNC(=O)c1ccco1

Standard InChI:  InChI=1S/C14H12N6O3/c21-12(15-17-14(22)11-7-4-8-23-11)9-20-18-13(16-19-20)10-5-2-1-3-6-10/h1-8H,9H2,(H,15,21)(H,17,22)

Standard InChI Key:  OCPPOAOQWQFPPQ-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: 312.29

Molecular Weight (Monoisotopic): 312.0971

AlogP: 0.39

#Rotatable Bonds: 4

Polar Surface Area: 114.94

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.47

CX Basic pKa:

CX LogP: 1.26

CX LogD: 0.52

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.67

Np Likeness Score: -2.73

References

1. PubChem BioAssay data set, 

2. Gao C, Chang L, Xu Z, Yan XF, Ding C, Zhao F, Wu X, Feng LS..  (2019)  Recent advances of tetrazole derivatives as potential anti-tubercular and anti-malarial agents.,  163  [PMID:30530192] [10.1016/j.ejmech.2018.12.001]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays