ID: ALA116627

Max Phase: Preclinical

Molecular Formula: C17H11N5O2

Molecular Weight: 317.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#C/C(=C\c1cccc([N+](=O)[O-])c1)c1n[nH]c(-c2ccccc2)n1

Standard InChI:  InChI=1S/C17H11N5O2/c18-11-14(9-12-5-4-8-15(10-12)22(23)24)17-19-16(20-21-17)13-6-2-1-3-7-13/h1-10H,(H,19,20,21)/b14-9+

Standard InChI Key:  VZRMUFMZXVTNSJ-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: 317.31

Molecular Weight (Monoisotopic): 317.0913

AlogP: 3.44

#Rotatable Bonds: 4

Polar Surface Area: 108.50

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.22

CX Basic pKa: 0.15

CX LogP: 4.72

CX LogD: 4.71

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.45

Np Likeness Score: -1.73

References

1. Saczewski F, Reszka P, Gdaniec M, Grünert R, Bednarski PJ..  (2004)  Synthesis, X-ray crystal structures, stabilities, and in vitro cytotoxic activities of new heteroarylacrylonitriles.,  47  (13): [PMID:15189040] [10.1021/jm0311036]

Source

Source(1):

• Scientific Literature