| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5205471
Max Phase: Preclinical
Molecular Formula: C23H36N2O4S
Molecular Weight: 436.62
Associated Items:
Representations
Canonical SMILES: CC(=O)SCCCCCCOc1ccc2c(c1)N(C)[C@@H](C(C)C)C(=O)N[C@H](CO)C2
Standard InChI: InChI=1S/C23H36N2O4S/c1-16(2)22-23(28)24-19(15-26)13-18-9-10-20(14-21(18)25(22)4)29-11-7-5-6-8-12-30-17(3)27/h9-10,14,16,19,22,26H,5-8,11-13,15H2,1-4H3,(H,24,28)/t19-,22-/m0/s1
Standard InChI Key: WUPSZINYTUEUMR-UGKGYDQZSA-N
Associated Targets(non-human)
Prkca Protein kinase C alpha (292 Activities)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 436.62 | Molecular Weight (Monoisotopic): 436.2396 | AlogP: 3.40 | #Rotatable Bonds: 10 |
| Polar Surface Area: 78.87 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.76 | CX Basic pKa: | CX LogP: 3.55 | CX LogD: 3.55 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.55 | Np Likeness Score: 0.78 |
References
| 1. Vaidya GN, Rana P, Venkatesh A, Chatterjee DR, Contractor D, Satpute DP, Nagpure M, Jain A, Kumar D.. (2021) Paradigm shift of "classical" HDAC inhibitors to "hybrid" HDAC inhibitors in therapeutic interventions., 209 [PMID:33143937] [10.1016/j.ejmech.2020.112844] |
Source
Source(1):