| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2414933
Max Phase: Preclinical
Molecular Formula: C29H30N4O3S
Molecular Weight: 514.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C2CC(c3ccc4ccccc4c3)=NN2C2SC(=O)N(CN3CCCCC3)C2=O)cc1
Standard InChI: InChI=1S/C29H30N4O3S/c1-36-24-13-11-21(12-14-24)26-18-25(23-10-9-20-7-3-4-8-22(20)17-23)30-33(26)28-27(34)32(29(35)37-28)19-31-15-5-2-6-16-31/h3-4,7-14,17,26,28H,2,5-6,15-16,18-19H2,1H3
Standard InChI Key: QJBPHQZAFKFRKI-UHFFFAOYSA-N
Associated Targets(Human)
HOP-92 41141 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: 514.65 | Molecular Weight (Monoisotopic): 514.2039 | AlogP: 5.46 | #Rotatable Bonds: 6 |
| Polar Surface Area: 65.45 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.11 | CX Basic pKa: 6.50 | CX LogP: 5.12 | CX LogD: 5.07 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.44 | Np Likeness Score: -1.01 |
References
| 1. Havrylyuk D, Zimenkovsky B, Vasylenko O, Day CW, Smee DF, Grellier P, Lesyk R.. (2013) Synthesis and biological activity evaluation of 5-pyrazoline substituted 4-thiazolidinones., 66 [PMID:23811085] [10.1016/j.ejmech.2013.05.044] |
Source
Source(1):