ID: ALA452338

Max Phase: Preclinical

Molecular Formula: C13H7N5O2S

Molecular Weight: 297.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#C/C(=C\c1ccc([N+](=O)[O-])s1)c1nc2cccnc2[nH]1

Standard InChI:  InChI=1S/C13H7N5O2S/c14-7-8(6-9-3-4-11(21-9)18(19)20)12-16-10-2-1-5-15-13(10)17-12/h1-6H,(H,15,16,17)/b8-6+

Standard InChI Key:  JRKPUDUDUSYUTF-SOFGYWHQSA-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: 297.30

Molecular Weight (Monoisotopic): 297.0320

AlogP: 2.99

#Rotatable Bonds: 3

Polar Surface Area: 108.50

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.34

CX Basic pKa: 0.97

CX LogP: 2.86

CX LogD: 2.86

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.45

Np Likeness Score: -2.26

References

1. Saczewski F, Stencel A, Bieńczak AM, Langowska KA, Michaelis M, Werel W, Hałasa R, Reszka P, Bednarski PJ..  (2008)  Structure-activity relationships of novel heteroaryl-acrylonitriles as cytotoxic and antibacterial agents.,  43  (9): [PMID:18187237] [10.1016/j.ejmech.2007.11.017]

Source

Source(1):

• Scientific Literature