Name And Identifier
ID: ALA1783546
Max Phase: Preclinical
Molecular Formula: C8H12ClN5S
Molecular Weight: 245.74
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 |
|---|---|
| IC50 | 1 |
| Assay Summary | Count |
|---|---|
| B-Binding | 1 |
Properties
| Molecular Weight: 245.74 | Molecular Weight (Monoisotopic): 245.0502 |
| AlogP: 0.70 | #Rotatable Bonds: 3 |
| Polar Surface Area: 75.86 | Molecular Species: NEUTRAL |
| HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 |
| HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.88 |
| CX LogP: 0.29 | CX LogD: 0.29 |
| Aromatic Rings: 1 | Heavy Atoms: 15 |
| QED Weighted: 0.68 | Np Likeness Score: -1.49 |
References
| 1. Lin S, Lombardo M, Malkani S, Hale JJ, Mills SG, Chapman K, Thompson JE, Zhang WX, Wang R, Cubbon RM, O'Neill EA, Luell S, Carballo-Jane E, Yang L.. (2009) . Novel 1-(2-aminopyrazin-3-yl)methyl-2-thioureas as potent inhibitors of mitogen-activated protein kinase-activated protein kinase 2 (MK-2)., 19 (12): [PMID:19423344] |
Source
Source(1):