ID: ALA5289112
Chembl Id: CHEMBL5289112
Max Phase: Preclinical
Molecular Formula: C13H12ClN3OS
Molecular Weight: 293.78
Associated Items:
Canonical SMILES: C/C(=C/C(=O)Nc1nccs1)Nc1ccc(Cl)cc1
Standard InChI: InChI=1S/C13H12ClN3OS/c1-9(16-11-4-2-10(14)3-5-11)8-12(18)17-13-15-6-7-19-13/h2-8,16H,1H3,(H,15,17,18)/b9-8-
Standard InChI Key: FZOUGCQOKXNQML-HJWRWDBZSA-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: 293.78 | Molecular Weight (Monoisotopic): 293.0390 | AlogP: 3.75 | #Rotatable Bonds: 4 |
| Polar Surface Area: 54.02 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.03 | CX Basic pKa: ┄ | CX LogP: 2.83 | CX LogD: 2.74 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.84 | Np Likeness Score: -1.99 |
| 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):
