ID: ALA326328

Max Phase: Preclinical

Molecular Formula: C17H10N4

Molecular Weight: 270.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#C/C(=C\c1ccc(C#N)cc1)c1nc2ccccc2[nH]1

Standard InChI:  InChI=1S/C17H10N4/c18-10-13-7-5-12(6-8-13)9-14(11-19)17-20-15-3-1-2-4-16(15)21-17/h1-9H,(H,20,21)/b14-9+

Standard InChI Key:  NHYFEKFQPKPKMQ-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: 270.30

Molecular Weight (Monoisotopic): 270.0905

AlogP: 3.50

#Rotatable Bonds: 2

Polar Surface Area: 76.26

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.53

CX Basic pKa: 3.64

CX LogP: 3.55

CX LogD: 3.55

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.72

Np Likeness Score: -1.59

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