ID: ALA1783546
Chembl Id: CHEMBL1783546
PubChem CID: 54581389
Max Phase: Preclinical
Molecular Formula: C8H12ClN5S
Molecular Weight: 245.74
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCNC(=S)NCc1nc(Cl)cnc1N
Standard InChI: InChI=1S/C8H12ClN5S/c1-2-11-8(15)13-3-5-7(10)12-4-6(9)14-5/h4H,2-3H2,1H3,(H2,10,12)(H2,11,13,15)
Standard InChI Key: KIONMZPJMGJNGE-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 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: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| 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 |
| 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] [10.1016/j.bmcl.2009.04.088] |
Source(1):
