| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA415726
Max Phase: Preclinical
Molecular Formula: C16H16N2O4
Molecular Weight: 300.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CCC(=O)Nc1ccc(O)cc1)Nc1ccc(O)cc1
Standard InChI: InChI=1S/C16H16N2O4/c19-13-5-1-11(2-6-13)17-15(21)9-10-16(22)18-12-3-7-14(20)8-4-12/h1-8,19-20H,9-10H2,(H,17,21)(H,18,22)
Standard InChI Key: GFMAOCXRFKDDDX-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: 300.31 | Molecular Weight (Monoisotopic): 300.1110 | AlogP: 2.46 | #Rotatable Bonds: 5 |
| 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: 9.16 | CX Basic pKa: | CX LogP: 1.86 | CX LogD: 1.86 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.64 | 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):