| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4203992
Max Phase: Preclinical
Molecular Formula: C15H18O2
Molecular Weight: 230.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)Cc1ccc(C2CC(O)=CC2=O)cc1
Standard InChI: InChI=1S/C15H18O2/c1-10(2)7-11-3-5-12(6-4-11)14-8-13(16)9-15(14)17/h3-6,9-10,14,16H,7-8H2,1-2H3
Standard InChI Key: VQXKTFLBQBUJQB-UHFFFAOYSA-N
Associated Targets(non-human)
Cyclooxygenase 970 Activities
Arachidonate 5-lipoxygenase 2865 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
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: 230.31 | Molecular Weight (Monoisotopic): 230.1307 | AlogP: 3.38 | #Rotatable Bonds: 3 |
| Polar Surface Area: 37.30 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.51 | CX Basic pKa: | CX LogP: 3.58 | CX LogD: 3.55 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.86 | Np Likeness Score: 0.69 |
References
| 1. Lassalas P, Oukoloff K, Makani V, James M, Tran V, Yao Y, Huang L, Vijayendran K, Monti L, Trojanowski JQ, Lee VM, Kozlowski MC, Smith AB, Brunden KR, Ballatore C.. (2017) Evaluation of Oxetan-3-ol, Thietan-3-ol, and Derivatives Thereof as Bioisosteres of the Carboxylic Acid Functional Group., 8 (8): [PMID:28835803] [10.1021/acsmedchemlett.7b00212] |
Source
Source(1):