ID: ALA374548

Max Phase: Preclinical

Molecular Formula: C12H17N5S

Molecular Weight: 263.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  C/C(=N\NC(=S)N1CCCCC1)c1cnccn1

Standard InChI:  InChI=1S/C12H17N5S/c1-10(11-9-13-5-6-14-11)15-16-12(18)17-7-3-2-4-8-17/h5-6,9H,2-4,7-8H2,1H3,(H,16,18)/b15-10+

Standard InChI Key:  IHPHTDJAZKAECG-XNTDXEJSSA-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: 263.37

Molecular Weight (Monoisotopic): 263.1205

AlogP: 1.56

#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: 0.76

CX LogD: 0.76

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.50

Np Likeness Score: -1.87

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