ID: ALA221062

Max Phase: Preclinical

Molecular Formula: C11H15N5S

Molecular Weight: 249.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  C/C(=N\NC(=S)N1CCCC1)c1cnccn1

Standard InChI:  InChI=1S/C11H15N5S/c1-9(10-8-12-4-5-13-10)14-15-11(17)16-6-2-3-7-16/h4-5,8H,2-3,6-7H2,1H3,(H,15,17)/b14-9+

Standard InChI Key:  VYYCUPFQSXZZSA-NTEUORMPSA-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: 249.34

Molecular Weight (Monoisotopic): 249.1048

AlogP: 1.17

#Rotatable Bonds: 2

Polar Surface Area: 53.41

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.78

CX Basic pKa: 0.04

CX LogP: 0.31

CX LogD: 0.31

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.48

Np Likeness Score: -1.96

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. Kowol CR, Berger R, Eichinger R, Roller A, Jakupec MA, Schmidt PP, Arion VB, Keppler BK..  (2007)  Gallium(III) and iron(III) complexes of alpha-N-heterocyclic thiosemicarbazones: synthesis, characterization, cytotoxicity, and interaction with ribonucleotide reductase.,  50  (6): [PMID:17315858] [10.1021/jm0612618]

Source

Source(1):

• Scientific Literature