| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5282318
Max Phase: Preclinical
Molecular Formula: C12H15NO5
Molecular Weight: 253.25
Associated Items:
Representations
Canonical SMILES: CCOC(=O)[C@H](CO)NC(=O)c1ccccc1O
Standard InChI: InChI=1S/C12H15NO5/c1-2-18-12(17)9(7-14)13-11(16)8-5-3-4-6-10(8)15/h3-6,9,14-15H,2,7H2,1H3,(H,13,16)/t9-/m0/s1
Standard InChI Key: HGQAIFQANRQSOD-VIFPVBQESA-N
Associated Targets(Human)
Cyclooxygenase-2 13999 Activities
Associated Targets(non-human)
Cyclooxygenase-1 5266 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: | 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 |
|---|
Properties
| Molecular Weight: 253.25 | Molecular Weight (Monoisotopic): 253.0950 | AlogP: 0.05 | #Rotatable Bonds: 5 |
| Polar Surface Area: 95.86 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.18 | CX Basic pKa: | CX LogP: 0.90 | CX LogD: 0.83 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.64 | Np Likeness Score: -0.31 |
References
| 1. Ju Z, Shang Z, Mahmud T, Fang J, Liu Y, Pan Q, Lin X, Chen F.. (2023) Synthesis and Anti-Inflammatory Activity of the Natural Cyclooxygenase-2 Inhibitor Axinelline A and Its Analogues., 86 (4): [PMID:36880830] [10.1021/acs.jnatprod.2c01153] |
Source
Source(1):