ID: ALA519890

Max Phase: Preclinical

Molecular Formula: C15H11N3OS

Molecular Weight: 281.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(/C=C(\C#N)c2nc3ccccc3[nH]2)s1

Standard InChI:  InChI=1S/C15H11N3OS/c1-19-14-7-6-11(20-14)8-10(9-16)15-17-12-4-2-3-5-13(12)18-15/h2-8H,1H3,(H,17,18)/b10-8+

Standard InChI Key:  XVUNWYWWSXGZHM-CSKARUKUSA-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: 281.34

Molecular Weight (Monoisotopic): 281.0623

AlogP: 3.70

#Rotatable Bonds: 3

Polar Surface Area: 61.70

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.51

CX Basic pKa: 3.62

CX LogP: 3.61

CX LogD: 3.61

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.74

Np Likeness Score: -1.44

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