ID: ALA451824

Max Phase: Preclinical

Molecular Formula: C16H10N4O2

Molecular Weight: 290.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#C/C(=C\c1cccc([N+](=O)[O-])c1)n1cnc2ccccc21

Standard InChI:  InChI=1S/C16H10N4O2/c17-10-14(9-12-4-3-5-13(8-12)20(21)22)19-11-18-15-6-1-2-7-16(15)19/h1-9,11H/b14-9+

Standard InChI Key:  MRHNLTXTEQMWHL-NTEUORMPSA-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: 290.28

Molecular Weight (Monoisotopic): 290.0804

AlogP: 3.47

#Rotatable Bonds: 3

Polar Surface Area: 84.75

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.77

CX LogP: 3.25

CX LogD: 3.25

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.42

Np Likeness Score: -1.48

References

1. Saczewski F, Stencel A, Bieńczak AM, Langowska KA, Michaelis M, Werel W, Hałasa R, Reszka P, Bednarski PJ..  (2008)  Structure-activity relationships of novel heteroaryl-acrylonitriles as cytotoxic and antibacterial agents.,  43  (9): [PMID:18187237] [10.1016/j.ejmech.2007.11.017]

Source

Source(1):

• Scientific Literature