ID: ALA1214674
Chembl Id: CHEMBL1214674
Cas Number: 1243583-88-1
PubChem CID: 46927927
Max Phase: Preclinical
Molecular Formula: C20H22O4
Molecular Weight: 326.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCOc1ccc(/C=C\c2cccc(O)c2C(=O)O)cc1
Standard InChI: InChI=1S/C20H22O4/c1-2-3-4-14-24-17-12-9-15(10-13-17)8-11-16-6-5-7-18(21)19(16)20(22)23/h5-13,21H,2-4,14H2,1H3,(H,22,23)/b11-8-
Standard InChI Key: JZTUSBQKQHUSQE-FLIBITNWSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 326.39 | Molecular Weight (Monoisotopic): 326.1518 | AlogP: 4.83 | #Rotatable Bonds: 8 |
| Polar Surface Area: 66.76 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 2.51 | CX Basic pKa: ┄ | CX LogP: 5.93 | CX LogD: 2.42 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.54 | Np Likeness Score: 0.23 |
| 1. Ghizzoni M, Boltjes A, Graaf Cd, Haisma HJ, Dekker FJ.. (2010) Improved inhibition of the histone acetyltransferase PCAF by an anacardic acid derivative., 18 (16): [PMID:20655754] [10.1016/j.bmc.2010.06.089] |
| 2. 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] |
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