| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA344038
Max Phase: Preclinical
Molecular Formula: C15H14N2O4
Molecular Weight: 286.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CC(=O)Nc1ccc(O)cc1)Nc1ccc(O)cc1
Standard InChI: InChI=1S/C15H14N2O4/c18-12-5-1-10(2-6-12)16-14(20)9-15(21)17-11-3-7-13(19)8-4-11/h1-8,18-19H,9H2,(H,16,20)(H,17,21)
Standard InChI Key: CFIRALHOYGBPEW-UHFFFAOYSA-N
Associated Targets(Human)
Cyclooxygenase 1258 Activities
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 |
|---|
Properties
| Molecular Weight: 286.29 | Molecular Weight (Monoisotopic): 286.0954 | AlogP: 2.07 | #Rotatable Bonds: 4 |
| Polar Surface Area: 98.66 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.15 | CX Basic pKa: | CX LogP: 1.93 | CX LogD: 1.92 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.51 | Np Likeness Score: -0.49 |
References
| 1. Vennerstrom JL, Holmes TJ.. (1987) Prostaglandin-H synthase inhibition by malonamides. Ring-opened analogues of phenylbutazone., 30 (2): [PMID:3100804] [10.1021/jm00385a031] |
Source
Source(1):