| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5269887
Max Phase: Preclinical
Molecular Formula: C20H18N6O4S
Molecular Weight: 438.47
Associated Items:
Representations
Canonical SMILES: C/C(=N\NC(=O)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1C)c1cc2ccccc2o1
Standard InChI: InChI=1S/C20H18N6O4S/c1-12(18-11-14-5-3-4-6-17(14)30-18)22-24-20(27)19-13(2)26(25-23-19)15-7-9-16(10-8-15)31(21,28)29/h3-11H,1-2H3,(H,24,27)(H2,21,28,29)/b22-12+
Standard InChI Key: XYJRRWLTAHUBBF-WSDLNYQXSA-N
Associated Targets(Human)
PTGS2 Tclin COX-1/COX-2 (288 Activities)
PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 438.47 | Molecular Weight (Monoisotopic): 438.1110 | AlogP: 2.12 | #Rotatable Bonds: 5 |
| Polar Surface Area: 145.47 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.80 | CX Basic pKa: | CX LogP: 1.78 | CX LogD: 1.77 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.36 | Np Likeness Score: -2.11 |
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):