| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5286858
Max Phase: Preclinical
Molecular Formula: C18H18N6O2S
Molecular Weight: 382.45
Associated Items:
Representations
Canonical SMILES: Cc1c(C2=NNC(c3ccccc3)C2)nnn1-c1ccc(S(N)(=O)=O)cc1
Standard InChI: InChI=1S/C18H18N6O2S/c1-12-18(17-11-16(20-21-17)13-5-3-2-4-6-13)22-23-24(12)14-7-9-15(10-8-14)27(19,25)26/h2-10,16,20H,11H2,1H3,(H2,19,25,26)
Standard InChI Key: HXDCUVCLCFCRKJ-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 |
|---|
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: 382.45 | Molecular Weight (Monoisotopic): 382.1212 | AlogP: 1.66 | #Rotatable Bonds: 4 |
| Polar Surface Area: 115.26 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.56 | CX Basic pKa: | CX LogP: 2.09 | CX LogD: 2.09 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.71 | Np Likeness Score: -1.66 |
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):