| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1934605
Max Phase: Preclinical
Molecular Formula: C29H42O4
Molecular Weight: 454.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCCCOc1ccc(CCc2cccc(O)c2C(=O)O)cc1
Standard InChI: InChI=1S/C29H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-23-33-26-21-18-24(19-22-26)17-20-25-15-14-16-27(30)28(25)29(31)32/h14-16,18-19,21-22,30H,2-13,17,20,23H2,1H3,(H,31,32)
Standard InChI Key: JECMMFCTNKNJEF-UHFFFAOYSA-N
Associated Targets(Human)
Histone acetyltransferase KAT5 85 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: 454.65 | Molecular Weight (Monoisotopic): 454.3083 | AlogP: 7.96 | #Rotatable Bonds: 18 |
| Polar Surface Area: 66.76 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 2.63 | CX Basic pKa: | CX LogP: 10.13 | CX LogD: 6.62 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.22 | Np Likeness Score: 0.22 |
References
| 1. Ghizzoni M, Wu J, Gao T, Haisma HJ, Dekker FJ, George Zheng Y.. (2012) 6-alkylsalicylates are selective Tip60 inhibitors and target the acetyl-CoA binding site., 47 [PMID:22100137] [10.1016/j.ejmech.2011.11.001] |
Source
Source(1):