| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1253342
Max Phase: Preclinical
Molecular Formula: C14H18N2O2S
Molecular Weight: 278.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)C1CSC2(CCN(c3ccccc3)CC2)N1
Standard InChI: InChI=1S/C14H18N2O2S/c17-13(18)12-10-19-14(15-12)6-8-16(9-7-14)11-4-2-1-3-5-11/h1-5,12,15H,6-10H2,(H,17,18)
Standard InChI Key: HOCYOFKMVYPCGI-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: 278.38 | Molecular Weight (Monoisotopic): 278.1089 | AlogP: 1.77 | #Rotatable Bonds: 2 |
| Polar Surface Area: 52.57 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.30 | CX Basic pKa: 7.41 | CX LogP: 0.23 | CX LogD: -0.02 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.86 | Np Likeness Score: -0.30 |
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):