| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2425728
Max Phase: Preclinical
Molecular Formula: C23H28N6OS
Molecular Weight: 436.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCNC(=S)N/N=C\c1ccc(OCc2cn(Cc3ccccc3)nn2)cc1
Standard InChI: InChI=1S/C23H28N6OS/c1-2-3-7-14-24-23(31)27-25-15-19-10-12-22(13-11-19)30-18-21-17-29(28-26-21)16-20-8-5-4-6-9-20/h4-6,8-13,15,17H,2-3,7,14,16,18H2,1H3,(H2,24,27,31)/b25-15-
Standard InChI Key: AAQOQSVBKXCUPQ-MYYYXRDXSA-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: 436.59 | Molecular Weight (Monoisotopic): 436.2045 | AlogP: 3.89 | #Rotatable Bonds: 11 |
| 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: 2.29 | CX LogP: 5.08 | CX LogD: 5.08 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.21 | Np Likeness Score: -2.00 |
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):