ID: ALA486867

Max Phase: Preclinical

Molecular Formula: C14H9N3S

Molecular Weight: 251.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#C/C(=C\c1ccsc1)c1nc2ccccc2[nH]1

Standard InChI:  InChI=1S/C14H9N3S/c15-8-11(7-10-5-6-18-9-10)14-16-12-3-1-2-4-13(12)17-14/h1-7,9H,(H,16,17)/b11-7+

Standard InChI Key:  WZXXDFREJIPPRV-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: 251.31

Molecular Weight (Monoisotopic): 251.0517

AlogP: 3.69

#Rotatable Bonds: 2

Polar Surface Area: 52.47

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.53

CX Basic pKa: 3.64

CX LogP: 3.47

CX LogD: 3.47

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.71

Np Likeness Score: -2.27

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