ID: ALA2296709

Max Phase: Preclinical

Molecular Formula: C16H9N7O2

Molecular Weight: 331.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=[N+]([O-])c1cccc(-c2nnc3nnc4c5ccccc5[nH]c4n23)c1

Standard InChI:  InChI=1S/C16H9N7O2/c24-23(25)10-5-3-4-9(8-10)14-19-21-16-20-18-13-11-6-1-2-7-12(11)17-15(13)22(14)16/h1-8,17H

Standard InChI Key:  MOBPSRZTNPPVJK-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: 331.30

Molecular Weight (Monoisotopic): 331.0818

AlogP: 2.73

#Rotatable Bonds: 2

Polar Surface Area: 114.90

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.06

CX Basic pKa: 0.47

CX LogP: 1.61

CX LogD: 1.61

Aromatic Rings: 5

Heavy Atoms: 25

QED Weighted: 0.39

Np Likeness Score: -1.39

References

1. Upadhyay K, Manvar A, Loddo R, Colla PL, Virsodiya V, Trivedi J, Chaniyara R, Shah A.  (2013)  Syntheses and in vitro biological screening of 1-aryl-10H-[1,2,4]triazolo[3,4:3,4][1,2,4]triazino[5,6-b]indoles,  22  (8): [10.1007/s00044-012-0342-1]

Source

Source(1):

• Scientific Literature