| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5286217
Max Phase: Preclinical
Molecular Formula: C31H22N2O6
Molecular Weight: 518.53
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=C2\N=C(c3ccccc3)N(c3ccc(C(=O)O)cc3)C2=O)ccc1OC(=O)c1ccccc1
Standard InChI: InChI=1S/C31H22N2O6/c1-38-27-19-20(12-17-26(27)39-31(37)23-10-6-3-7-11-23)18-25-29(34)33(24-15-13-22(14-16-24)30(35)36)28(32-25)21-8-4-2-5-9-21/h2-19H,1H3,(H,35,36)/b25-18-
Standard InChI Key: NTESWYRKYSNDOQ-BWAHOGKJSA-N
Associated Targets(Human)
PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)
DHFR Tclin Dihydrofolate reductase (3072 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 518.53 | Molecular Weight (Monoisotopic): 518.1478 | AlogP: 5.45 | #Rotatable Bonds: 7 |
| Polar Surface Area: 105.50 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.05 | CX Basic pKa: | CX LogP: 5.92 | CX LogD: 2.79 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.20 | Np Likeness Score: -0.59 |
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):