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ID: ALA1934599
Max Phase: Preclinical
Molecular Formula: C22H26O5
Molecular Weight: 370.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCOc1ccc(CCc2cccc(O)c2C(=O)O)cc1C(C)=O
Standard InChI: InChI=1S/C22H26O5/c1-3-4-5-13-27-20-12-10-16(14-18(20)15(2)23)9-11-17-7-6-8-19(24)21(17)22(25)26/h6-8,10,12,14,24H,3-5,9,11,13H2,1-2H3,(H,25,26)
Standard InChI Key: BFFGDDUHWIRZRA-UHFFFAOYSA-N
Associated Targets(Human)
Histone acetyltransferase KAT5 85 Activities
Histone acetyltransferase PCAF 884 Activities
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Histone acetyltransferase p300 1259 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 370.45 | Molecular Weight (Monoisotopic): 370.1780 | AlogP: 4.65 | #Rotatable Bonds: 10 |
| Polar Surface Area: 83.83 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.63 | CX Basic pKa: | CX LogP: 5.68 | CX LogD: 2.18 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.47 | Np Likeness Score: 0.25 |
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):