| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5280475
Max Phase: Preclinical
Molecular Formula: C12H14N4O3S
Molecular Weight: 294.34
Associated Items:
Representations
Canonical SMILES: CCC(=O)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1C
Standard InChI: InChI=1S/C12H14N4O3S/c1-3-11(17)12-8(2)16(15-14-12)9-4-6-10(7-5-9)20(13,18)19/h4-7H,3H2,1-2H3,(H2,13,18,19)
Standard InChI Key: WZIHBASMDQYLJM-UHFFFAOYSA-N
Associated Targets(Human)
PTGS2 Tclin COX-1/COX-2 (288 Activities)
PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 294.34 | Molecular Weight (Monoisotopic): 294.0787 | AlogP: 0.82 | #Rotatable Bonds: 4 |
| Polar Surface Area: 107.94 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.54 | CX Basic pKa: | CX LogP: 1.13 | CX LogD: 1.13 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.84 | Np Likeness Score: -2.18 |
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):