| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3360917
Max Phase: Preclinical
Molecular Formula: C29H17N3O4S2
Molecular Weight: 535.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CSc1nc2ccc(N3C(=O)c4ccccc4C3=O)cc2s1)Nc1ccc2c(c1)oc1ccccc12
Standard InChI: InChI=1S/C29H17N3O4S2/c33-26(30-16-9-11-19-18-5-3-4-8-23(18)36-24(19)13-16)15-37-29-31-22-12-10-17(14-25(22)38-29)32-27(34)20-6-1-2-7-21(20)28(32)35/h1-14H,15H2,(H,30,33)
Standard InChI Key: BADUPGAAEOGWIN-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: 535.61 | Molecular Weight (Monoisotopic): 535.0660 | AlogP: 6.73 | #Rotatable Bonds: 5 |
| Polar Surface Area: 92.51 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.14 | CX Basic pKa: 0.88 | CX LogP: 5.81 | CX LogD: 5.81 |
| Aromatic Rings: 6 | Heavy Atoms: 38 | QED Weighted: 0.19 | Np Likeness Score: -1.76 |
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):