| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2425730
Max Phase: Preclinical
Molecular Formula: C22H27N7OS
Molecular Weight: 437.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)CCNC(=S)N/N=C\c1ccc(OCc2cn(Cc3ccccc3)nn2)cc1
Standard InChI: InChI=1S/C22H27N7OS/c1-28(2)13-12-23-22(31)26-24-14-18-8-10-21(11-9-18)30-17-20-16-29(27-25-20)15-19-6-4-3-5-7-19/h3-11,14,16H,12-13,15,17H2,1-2H3,(H2,23,26,31)/b24-14-
Standard InChI Key: IHYNYKAZOBIMFD-OYKKKHCWSA-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: 437.57 | Molecular Weight (Monoisotopic): 437.1998 | AlogP: 2.27 | #Rotatable Bonds: 10 |
| Polar Surface Area: 79.60 | Molecular Species: BASE | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.37 | CX Basic pKa: 8.51 | CX LogP: 3.33 | CX LogD: 2.19 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.29 | Np Likeness Score: -2.28 |
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):