| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5277594
Max Phase: Preclinical
Molecular Formula: C27H23ClN4O4
Molecular Weight: 502.96
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1)c(CC(=O)Nn1c(C)cc(C)c(C#N)c1=O)c(C)n2C(=O)c1ccc(Cl)cc1
Standard InChI: InChI=1S/C27H23ClN4O4/c1-15-11-16(2)32(27(35)23(15)14-29)30-25(33)13-21-17(3)31(24-10-9-20(36-4)12-22(21)24)26(34)18-5-7-19(28)8-6-18/h5-12H,13H2,1-4H3,(H,30,33)
Standard InChI Key: MFAOGOLWUXCFFL-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: 502.96 | Molecular Weight (Monoisotopic): 502.1408 | AlogP: 4.26 | #Rotatable Bonds: 5 |
| Polar Surface Area: 106.12 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.85 | CX Basic pKa: | CX LogP: 3.44 | CX LogD: 3.44 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.44 | Np Likeness Score: -1.34 |
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):