ID: ALA117701

Max Phase: Preclinical

Molecular Formula: C12H9N5O2

Molecular Weight: 255.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1n[nH]c(/C(C#N)=C/c2cccc([N+](=O)[O-])c2)n1

Standard InChI:  InChI=1S/C12H9N5O2/c1-8-14-12(16-15-8)10(7-13)5-9-3-2-4-11(6-9)17(18)19/h2-6H,1H3,(H,14,15,16)/b10-5+

Standard InChI Key:  RPFSRBISWZFZMC-BJMVGYQFSA-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: 255.24

Molecular Weight (Monoisotopic): 255.0756

AlogP: 2.09

#Rotatable Bonds: 3

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: 9.44

CX Basic pKa: 0.86

CX LogP: 2.88

CX LogD: 2.87

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.51

Np Likeness Score: -2.03

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