ID: ALA326028

Max Phase: Preclinical

Molecular Formula: C9H13N5S

Molecular Weight: 223.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  C/C(=N\N=C(/S)N(C)C)c1cccnn1

Standard InChI:  InChI=1S/C9H13N5S/c1-7(8-5-4-6-10-12-8)11-13-9(15)14(2)3/h4-6H,1-3H3,(H,13,15)/b11-7+

Standard InChI Key:  KPEKCTFBTWLDON-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: 223.31

Molecular Weight (Monoisotopic): 223.0892

AlogP: 1.05

#Rotatable Bonds: 2

Polar Surface Area: 53.74

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.64

CX Basic pKa: 3.88

CX LogP: 0.34

CX LogD: -0.33

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.35

Np Likeness Score: -1.25

References

1. Easmon J, Heinisch G, Holzer W, Rosenwirth B..  (1992)  Novel thiosemicarbazones derived from formyl- and acyldiazines: synthesis, effects on cell proliferation, and synergism with antiviral agents.,  35  (17): [PMID:1354751] [10.1021/jm00095a027]

2. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays