| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4748846
Max Phase: Preclinical
Molecular Formula: C28H50N2O2
Molecular Weight: 446.72
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NCCNC(=O)C(CCC)CCC
Standard InChI: InChI=1S/C28H50N2O2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27(31)29-24-25-30-28(32)26(21-5-2)22-6-3/h7-8,10-11,13-14,26H,4-6,9,12,15-25H2,1-3H3,(H,29,31)(H,30,32)/b8-7-,11-10-,14-13-
Standard InChI Key: AQBBPZJAPCGKPR-JPFHKJGASA-N
Associated Targets(Human)
Histone deacetylase 6747 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 446.72 | Molecular Weight (Monoisotopic): 446.3872 | AlogP: 7.02 | #Rotatable Bonds: 21 |
| Polar Surface Area: 58.20 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 7.52 | CX LogD: 7.52 |
| Aromatic Rings: 0 | Heavy Atoms: 32 | QED Weighted: 0.15 | Np Likeness Score: 0.39 |
References
| 1. Rossi M,Petralla S,Protti M,Baiula M,Kobrlova T,Soukup O,Spampinato SM,Mercolini L,Monti B,Bolognesi ML. (2020) α-Linolenic Acid-Valproic Acid Conjugates: Toward Single-Molecule Polypharmacology for Multiple Sclerosis., 11 (12.0): [PMID:33329762] [10.1021/acsmedchemlett.0c00375] |
Source
Source(1):