| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5273924
Max Phase: Preclinical
Molecular Formula: C12H15NO4
Molecular Weight: 237.25
Associated Items:
Representations
Canonical SMILES: CCOC(=O)[C@H](CO)NC(=O)c1ccccc1
Standard InChI: InChI=1S/C12H15NO4/c1-2-17-12(16)10(8-14)13-11(15)9-6-4-3-5-7-9/h3-7,10,14H,2,8H2,1H3,(H,13,15)/t10-/m0/s1
Standard InChI Key: PLBWFFODNNJIHY-JTQLQIEISA-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: 237.25 | Molecular Weight (Monoisotopic): 237.1001 | AlogP: 0.34 | #Rotatable Bonds: 5 |
| Polar Surface Area: 75.63 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 0.55 | CX LogD: 0.55 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.72 | Np Likeness Score: -0.42 |
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):