| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2425731
Max Phase: Preclinical
Molecular Formula: C24H30N6O2S
Molecular Weight: 466.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OCCCCCCNC(=S)N/N=C\c1ccc(OCc2cn(Cc3ccccc3)nn2)cc1
Standard InChI: InChI=1S/C24H30N6O2S/c31-15-7-2-1-6-14-25-24(33)28-26-16-20-10-12-23(13-11-20)32-19-22-18-30(29-27-22)17-21-8-4-3-5-9-21/h3-5,8-13,16,18,31H,1-2,6-7,14-15,17,19H2,(H2,25,28,33)/b26-16-
Standard InChI Key: IAXUINSPUPRANJ-QQXSKIMKSA-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: 466.61 | Molecular Weight (Monoisotopic): 466.2151 | AlogP: 3.26 | #Rotatable Bonds: 13 |
| Polar Surface Area: 96.59 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.39 | CX Basic pKa: 2.22 | CX LogP: 4.09 | CX LogD: 4.09 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.15 | Np Likeness Score: -1.74 |
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):