| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3360919
Max Phase: Preclinical
Molecular Formula: C13H12N4OS4
Molecular Weight: 368.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCSc1nnc(NC(=O)CSc2nc3ccccc3s2)s1
Standard InChI: InChI=1S/C13H12N4OS4/c1-2-19-13-17-16-11(22-13)15-10(18)7-20-12-14-8-5-3-4-6-9(8)21-12/h3-6H,2,7H2,1H3,(H,15,16,18)
Standard InChI Key: ZPMIMZUNNFKUQA-UHFFFAOYSA-N
Associated Targets(Human)
Hematopoietic cell protein-tyrosine phosphatase 70Z-PEP 1215 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 368.53 | Molecular Weight (Monoisotopic): 367.9894 | AlogP: 3.99 | #Rotatable Bonds: 6 |
| Polar Surface Area: 67.77 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.84 | CX Basic pKa: 1.05 | CX LogP: 4.05 | CX LogD: 3.46 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.52 | Np Likeness Score: -3.25 |
References
| 1. Hou X, Li R, Li K, Yu X, Sun JP, Fang H.. (2014) Fast identification of novel lymphoid tyrosine phosphatase inhibitors using target-ligand interaction-based virtual screening., 57 (22): [PMID:25372368] [10.1021/jm500692u] |
Source
Source(1):