| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5282735
Max Phase: Preclinical
Molecular Formula: C22H19ClN4O4
Molecular Weight: 438.87
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1)c(CC(=O)NNC(=O)CC#N)c(C)n2C(=O)c1ccc(Cl)cc1
Standard InChI: InChI=1S/C22H19ClN4O4/c1-13-17(12-21(29)26-25-20(28)9-10-24)18-11-16(31-2)7-8-19(18)27(13)22(30)14-3-5-15(23)6-4-14/h3-8,11H,9,12H2,1-2H3,(H,25,28)(H,26,29)
Standard InChI Key: LAZXOKRZXFPFEC-UHFFFAOYSA-N
Associated Targets(non-human)
Cyclooxygenase-2 1953 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: 438.87 | Molecular Weight (Monoisotopic): 438.1095 | AlogP: 2.90 | #Rotatable Bonds: 5 |
| Polar Surface Area: 113.22 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.07 | CX Basic pKa: | CX LogP: 2.08 | CX LogD: 2.07 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.59 | Np Likeness Score: -1.36 |
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):