| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1253345
Max Phase: Preclinical
Molecular Formula: C9H11N2O3P
Molecular Weight: 226.17
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(c1c[nH]c2ccccc12)P(=O)(O)O
Standard InChI: InChI=1S/C9H11N2O3P/c10-9(15(12,13)14)7-5-11-8-4-2-1-3-6(7)8/h1-5,9,11H,10H2,(H2,12,13,14)
Standard InChI Key: KQSZRFWCLKFQNU-UHFFFAOYSA-N
Associated Targets(Human)
Receptor-type tyrosine-protein phosphatase alpha 287 Activities
Receptor-type tyrosine-protein phosphatase beta 330 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: 226.17 | Molecular Weight (Monoisotopic): 226.0507 | AlogP: 1.30 | #Rotatable Bonds: 2 |
| Polar Surface Area: 99.34 | Molecular Species: ZWITTERION | HBA: 2 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: -0.35 | CX Basic pKa: 9.54 | CX LogP: -0.93 | CX LogD: -1.58 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.58 | Np Likeness Score: 0.17 |
References
| 1. Homan KT, Balasubramaniam D, Zabell AP, Wiest O, Helquist P, Stauffacher CV.. (2010) Identification of novel inhibitors for a low molecular weight protein tyrosine phosphatase via virtual screening., 18 (14): [PMID:20538467] [10.1016/j.bmc.2010.04.050] |
Source
Source(1):