| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2425732
Max Phase: Preclinical
Molecular Formula: C26H34N6OS
Molecular Weight: 478.67
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCNC(=S)N/N=C\c1ccc(OCc2cn(Cc3ccccc3)nn2)cc1
Standard InChI: InChI=1S/C26H34N6OS/c1-2-3-4-5-6-10-17-27-26(34)30-28-18-22-13-15-25(16-14-22)33-21-24-20-32(31-29-24)19-23-11-8-7-9-12-23/h7-9,11-16,18,20H,2-6,10,17,19,21H2,1H3,(H2,27,30,34)/b28-18-
Standard InChI Key: MMWKTIMGSLHDTH-VEILYXNESA-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: 478.67 | Molecular Weight (Monoisotopic): 478.2515 | AlogP: 5.06 | #Rotatable Bonds: 14 |
| Polar Surface Area: 76.36 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.39 | CX Basic pKa: 2.27 | CX LogP: 6.41 | CX LogD: 6.41 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.15 | Np Likeness Score: -1.80 |
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):