| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2425729
Max Phase: Preclinical
Molecular Formula: C26H26N6OS
Molecular Weight: 470.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: S=C(NCCc1ccccc1)N/N=C\c1ccc(OCc2cn(Cc3ccccc3)nn2)cc1
Standard InChI: InChI=1S/C26H26N6OS/c34-26(27-16-15-21-7-3-1-4-8-21)30-28-17-22-11-13-25(14-12-22)33-20-24-19-32(31-29-24)18-23-9-5-2-6-10-23/h1-14,17,19H,15-16,18,20H2,(H2,27,30,34)/b28-17-
Standard InChI Key: BSCLPLFAUXONNW-QRQIAZFYSA-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: 470.60 | Molecular Weight (Monoisotopic): 470.1889 | AlogP: 3.95 | #Rotatable Bonds: 10 |
| 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: 2.25 | CX LogP: 5.32 | CX LogD: 5.32 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.21 | Np Likeness Score: -1.87 |
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):