| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5276293
Max Phase: Preclinical
Molecular Formula: C16H16N2O3
Molecular Weight: 284.32
Associated Items:
Representations
Canonical SMILES: CCCC(=O)Nc1ccc(OC(=O)c2ccncc2)cc1
Standard InChI: InChI=1S/C16H16N2O3/c1-2-3-15(19)18-13-4-6-14(7-5-13)21-16(20)12-8-10-17-11-9-12/h4-11H,2-3H2,1H3,(H,18,19)
Standard InChI Key: NHUUFMOGDLPQFN-UHFFFAOYSA-N
Associated Targets(Human)
Homo sapiens 32628 Activities
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: 284.32 | Molecular Weight (Monoisotopic): 284.1161 | AlogP: 3.04 | #Rotatable Bonds: 5 |
| Polar Surface Area: 68.29 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.31 | CX LogP: 2.80 | CX LogD: 2.80 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.68 | Np Likeness Score: -1.17 |
References
| 1. Ahmadi M, Bekeschus S, Weltmann KD, von Woedtke T, Wende K.. (2022) Non-steroidal anti-inflammatory drugs: recent advances in the use of synthetic COX-2 inhibitors., 13 (5.0): [PMID:35685617] [10.1039/d1md00280e] |
Source
Source(1):