| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3360916
Max Phase: Preclinical
Molecular Formula: C27H23N5O2S4
Molecular Weight: 577.78
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc(CSc2nnc(NC(=O)CSc3nc4ccc(NC(=O)c5ccccc5C)cc4s3)s2)c1
Standard InChI: InChI=1S/C27H23N5O2S4/c1-16-6-5-8-18(12-16)14-35-27-32-31-25(38-27)30-23(33)15-36-26-29-21-11-10-19(13-22(21)37-26)28-24(34)20-9-4-3-7-17(20)2/h3-13H,14-15H2,1-2H3,(H,28,34)(H,30,31,33)
Standard InChI Key: CKFNWDOKOSWXGZ-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: 577.78 | Molecular Weight (Monoisotopic): 577.0735 | AlogP: 7.04 | #Rotatable Bonds: 9 |
| Polar Surface Area: 96.87 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 6.84 | CX Basic pKa: 1.07 | CX LogP: 7.54 | CX LogD: 6.94 |
| Aromatic Rings: 5 | Heavy Atoms: 38 | QED Weighted: 0.14 | Np Likeness Score: -2.69 |
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):