Name And Identifier
ID: ALA1766079
Max Phase: Preclinical
Molecular Formula: C13H8ClN3O2S
Molecular Weight: 305.75
Molecule Type: Small molecule
Representations
Molfile:
Canonical SMILES:
Standard InChI:
Standard InChI Key:
Alternative Forms
Molecule Features
| Natural Product: No | Chemical Probe: No |
| Molecule Type: Small molecule | First In Class: No |
| Chirality: No | Prodrug: No |
| Oral: No | Parenteral: No |
| Topical: No | Black Box: No |
| Availability: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | Target Name | Target Type | Target Organism | Binding Site Name |
|---|
Activity Summary
| Bioactivity Summary | Count |
|---|---|
| EC50 | 1 |
| Inhibition | 1 |
| GI50 | 1 |
| Assay Summary | Count |
|---|---|
| A-ADME | 1 |
| F-Functional | 2 |
Properties
| Molecular Weight: 305.75 | Molecular Weight (Monoisotopic): 305.0026 |
| AlogP: 3.63 | #Rotatable Bonds: 3 |
| Polar Surface Area: 68.88 | Molecular Species: NEUTRAL |
| HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 |
| HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: |
| CX LogP: 3.94 | CX LogD: 3.94 |
| Aromatic Rings: 3 | Heavy Atoms: 20 |
| QED Weighted: 0.69 | Np Likeness Score: -1.71 |
References
| 1. Mayhoub AS, Khaliq M, Kuhn RJ, Cushman M.. (2011) . Design, synthesis, and biological evaluation of thiazoles targeting flavivirus envelope proteins., 54 (6): [PMID:21355607] |
Source
Source(1):