ID: ALA114935

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)c1nc2ccccc2[nH]1

Standard InChI:  InChI=1S/C16H10N4O2/c17-10-12(8-11-4-3-5-13(9-11)20(21)22)16-18-14-6-1-2-7-15(14)19-16/h1-9H,(H,18,19)/b12-8+

Standard InChI Key:  BMVPYKZTAYDWTM-XYOKQWHBSA-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: 3.54

#Rotatable Bonds: 3

Polar Surface Area: 95.61

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.53

CX Basic pKa: 3.64

CX LogP: 3.63

CX LogD: 3.63

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.45

Np Likeness Score: -1.81

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