| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3360918
Max Phase: Preclinical
Molecular Formula: C25H17N3O5S2
Molecular Weight: 503.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1ccccc1NC(=O)CSc1nc2ccc(N3C(=O)c4ccccc4C3=O)cc2s1
Standard InChI: InChI=1S/C25H17N3O5S2/c1-33-24(32)17-8-4-5-9-18(17)26-21(29)13-34-25-27-19-11-10-14(12-20(19)35-25)28-22(30)15-6-2-3-7-16(15)23(28)31/h2-12H,13H2,1H3,(H,26,29)
Standard InChI Key: VUMSCHMXOAEQDX-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: 503.56 | Molecular Weight (Monoisotopic): 503.0610 | AlogP: 4.61 | #Rotatable Bonds: 6 |
| Polar Surface Area: 105.67 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.48 | CX Basic pKa: 0.88 | CX LogP: 5.28 | CX LogD: 5.28 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.23 | Np Likeness Score: -1.89 |
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):