ID: ALA486866

Max Phase: Preclinical

Molecular Formula: C16H12N4O2S

Molecular Weight: 324.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc2nc(/C(C#N)=C/c3ccc([N+](=O)[O-])s3)[nH]c2cc1C

Standard InChI:  InChI=1S/C16H12N4O2S/c1-9-5-13-14(6-10(9)2)19-16(18-13)11(8-17)7-12-3-4-15(23-12)20(21)22/h3-7H,1-2H3,(H,18,19)/b11-7+

Standard InChI Key:  VEJMIJMHLHRAOI-YRNVUSSQSA-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: 324.37

Molecular Weight (Monoisotopic): 324.0681

AlogP: 4.21

#Rotatable Bonds: 3

Polar Surface Area: 95.61

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.98

CX Basic pKa: 4.26

CX LogP: 4.74

CX LogD: 4.74

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.44

Np Likeness Score: -2.14

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