| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2146960
Max Phase: Preclinical
Molecular Formula: C14H11N3O4
Molecular Weight: 285.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=CC2=NC(=O)/C(=C/c3ccc(O)c(O)c3)C(=N)N2O1
Standard InChI: InChI=1S/C14H11N3O4/c1-7-4-12-16-14(20)9(13(15)17(12)21-7)5-8-2-3-10(18)11(19)6-8/h2-6,15,18-19H,1H3/b9-5+,15-13?
Standard InChI Key: WFJFMBKYNHGIHZ-ZSRFADKLSA-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: 285.26 | Molecular Weight (Monoisotopic): 285.0750 | AlogP: 1.55 | #Rotatable Bonds: 1 |
| Polar Surface Area: 106.21 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.90 | CX Basic pKa: 1.61 | CX LogP: 0.68 | CX LogD: 0.67 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.54 | Np Likeness Score: -0.34 |
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):