| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3352902
Max Phase: Preclinical
Molecular Formula: C19H17N5OS4
Molecular Weight: 459.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc(CSc2nnc(NC(=O)CSc3nc4ccc(N)cc4s3)s2)c1
Standard InChI: InChI=1S/C19H17N5OS4/c1-11-3-2-4-12(7-11)9-26-19-24-23-17(29-19)22-16(25)10-27-18-21-14-6-5-13(20)8-15(14)28-18/h2-8H,9-10,20H2,1H3,(H,22,23,25)
Standard InChI Key: VEYFCRPXPCFIFH-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: 459.65 | Molecular Weight (Monoisotopic): 459.0316 | AlogP: 5.06 | #Rotatable Bonds: 7 |
| Polar Surface Area: 93.79 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.84 | CX Basic pKa: 2.80 | CX LogP: 5.10 | CX LogD: 4.51 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.23 | Np Likeness Score: -2.79 |
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):