ID: ALA1214672
Chembl Id: CHEMBL1214672
PubChem CID: 11574136
Max Phase: Preclinical
Molecular Formula: C22H36O4
Molecular Weight: 364.53
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCCCCCCCc1cc(O)cc(O)c1C(=O)O
Standard InChI: InChI=1S/C22H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16-19(23)17-20(24)21(18)22(25)26/h16-17,23-24H,2-15H2,1H3,(H,25,26)
Standard InChI Key: HSTMNVBDDNVTBN-UHFFFAOYSA-N
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| Natural Product: Yes | 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 |
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| Molecular Weight: 364.53 | Molecular Weight (Monoisotopic): 364.2614 | AlogP: 6.43 | #Rotatable Bonds: 15 |
| Polar Surface Area: 77.76 | Molecular Species: ACID | HBA: 3 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 2.95 | CX Basic pKa: ┄ | CX LogP: 8.41 | CX LogD: 4.93 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.31 | Np Likeness Score: 0.93 |
| 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] |
| 3. Wisastra R, Ghizzoni M, Boltjes A, Haisma HJ, Dekker FJ.. (2012) Anacardic acid derived salicylates are inhibitors or activators of lipoxygenases., 20 (16): [PMID:22789707] [10.1016/j.bmc.2012.06.019] |
| 4. Wisastra R, Kok PA, Eleftheriadis N, Baumgartner MP, Camacho CJ, Haisma HJ, Dekker FJ.. (2013) Discovery of a novel activator of 5-lipoxygenase from an anacardic acid derived compound collection., 21 (24): [PMID:24231650] [10.1016/j.bmc.2013.10.015] |
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