ID: ALA119775

Max Phase: Preclinical

Molecular Formula: C14H9N3O

Molecular Weight: 235.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#C/C(=C\c1ccco1)c1nc2ccccc2[nH]1

Standard InChI:  InChI=1S/C14H9N3O/c15-9-10(8-11-4-3-7-18-11)14-16-12-5-1-2-6-13(12)17-14/h1-8H,(H,16,17)/b10-8+

Standard InChI Key:  PINFVMBXAWOWAD-CSKARUKUSA-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: 235.25

Molecular Weight (Monoisotopic): 235.0746

AlogP: 3.22

#Rotatable Bonds: 2

Polar Surface Area: 65.61

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.48

CX Basic pKa: 3.60

CX LogP: 2.75

CX LogD: 2.75

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.69

Np Likeness Score: -1.77

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]

2. Hranjec M, Pavlović G, Marjanović M, Kralj M, Karminski-Zamola G..  (2010)  Benzimidazole derivatives related to 2,3-acrylonitriles, benzimidazo[1,2-a]quinolines and fluorenes: synthesis, antitumor evaluation in vitro and crystal structure determination.,  45  (6): [PMID:20207049] [10.1016/j.ejmech.2010.02.022]

Source

Source(1):

• Scientific Literature