ID: ALA5288954
Chembl Id: CHEMBL5288954
Max Phase: Preclinical
Molecular Formula: C16H12N4O5S
Molecular Weight: 372.36
Associated Items:
Canonical SMILES: NS(=O)(=O)c1ccc(-c2nn(-c3ccc([N+](=O)[O-])cc3)cc2C=O)cc1
Standard InChI: InChI=1S/C16H12N4O5S/c17-26(24,25)15-7-1-11(2-8-15)16-12(10-21)9-19(18-16)13-3-5-14(6-4-13)20(22)23/h1-10H,(H2,17,24,25)
Standard InChI Key: WXYPLWUTXUKWKV-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 372.36 | Molecular Weight (Monoisotopic): 372.0528 | AlogP: 1.91 | #Rotatable Bonds: 5 |
| Polar Surface Area: 138.19 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.99 | CX Basic pKa: 0.76 | CX LogP: 2.35 | CX LogD: 2.35 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.41 | Np Likeness Score: -1.96 |
| 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(1):
