ID: ALA1934603
Chembl Id: CHEMBL1934603
PubChem CID: 17821071
Max Phase: Preclinical
Molecular Formula: C22H36O2
Molecular Weight: 332.53
Molecule Type: Small molecule
Associated Items:
Synonyms: 2-Pentadecylbenzoic Acid | pentadecyl benzoic acid|2-Pentadecylbenzoic Acid|SCHEMBL4640897|CHEMBL1934603
Canonical SMILES: CCCCCCCCCCCCCCCc1ccccc1C(=O)O
Standard InChI: InChI=1S/C22H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-18-15-16-19-21(20)22(23)24/h15-16,18-19H,2-14,17H2,1H3,(H,23,24)
Standard InChI Key: XERXFIOTDYPGPV-UHFFFAOYSA-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 |
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| Molecular Weight: 332.53 | Molecular Weight (Monoisotopic): 332.2715 | AlogP: 7.02 | #Rotatable Bonds: 15 |
| Polar Surface Area: 37.30 | Molecular Species: ACID | HBA: 1 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.91 | CX Basic pKa: ┄ | CX LogP: 8.37 | CX LogD: 5.16 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.35 | Np Likeness Score: 0.05 |
| 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] |
| 2. 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] |
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