| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2425733
Max Phase: Preclinical
Molecular Formula: C22H26N6OS
Molecular Weight: 422.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CNC(=S)N/N=C\c1ccc(OCc2cn(Cc3ccccc3)nn2)cc1
Standard InChI: InChI=1S/C22H26N6OS/c1-17(2)12-23-22(30)26-24-13-18-8-10-21(11-9-18)29-16-20-15-28(27-25-20)14-19-6-4-3-5-7-19/h3-11,13,15,17H,12,14,16H2,1-2H3,(H2,23,26,30)/b24-13-
Standard InChI Key: OHQNCCHZVMUHTE-CFRMEGHHSA-N
Associated Targets(non-human)
3T3-L1 3664 Activities
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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 422.56 | Molecular Weight (Monoisotopic): 422.1889 | AlogP: 3.36 | #Rotatable Bonds: 9 |
| Polar Surface Area: 76.36 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.39 | CX Basic pKa: 2.23 | CX LogP: 4.55 | CX LogD: 4.55 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.31 | Np Likeness Score: -2.03 |
References
| 1. Kinfe HH, Belay YH, Joseph JS, Mukwevho E.. (2013) Evaluation of the Influence of thiosemicarbazone-triazole hybrids on genes implicated in lipid oxidation and accumulation as potential anti-obesity agents., 23 (19): [PMID:23988353] [10.1016/j.bmcl.2013.08.028] |
Source
Source(1):