| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2146959
Max Phase: Preclinical
Molecular Formula: C19H13N5O5S
Molecular Weight: 423.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CSc1nnc(-c2ccco2)c(-c2ccco2)n1)Nc1ccccc1[N+](=O)[O-]
Standard InChI: InChI=1S/C19H13N5O5S/c25-16(20-12-5-1-2-6-13(12)24(26)27)11-30-19-21-17(14-7-3-9-28-14)18(22-23-19)15-8-4-10-29-15/h1-10H,11H2,(H,20,25)
Standard InChI Key: ICGNRFIGLNACTQ-UHFFFAOYSA-N
Associated Targets(Human)
PTPsigma-(Brain) 14 Activities
Dual specificity protein phosphatase 4 7 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Protein tyrosine phosphatase type IVA 1 47 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Protein-tyrosine phosphatase 4A3 173 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 423.41 | Molecular Weight (Monoisotopic): 423.0637 | AlogP: 4.03 | #Rotatable Bonds: 7 |
| Polar Surface Area: 137.19 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.86 | CX Basic pKa: | CX LogP: 3.10 | CX LogD: 3.10 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.27 | Np Likeness Score: -2.15 |
References
| 1. Park H, Chien PN, Ryu SE.. (2012) Discovery of potent inhibitors of receptor protein tyrosine phosphatase sigma through the structure-based virtual screening., 22 (20): [PMID:22989533] [10.1016/j.bmcl.2012.08.081] |
Source
Source(1):