| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA176350
Max Phase: Preclinical
Molecular Formula: C13H8N3NaO5
Molecular Weight: 287.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C([O-])c1cc(N=Nc2ccc([N+](=O)[O-])cc2)ccc1O.[Na+]
Standard InChI: InChI=1S/C13H9N3O5.Na/c17-12-6-3-9(7-11(12)13(18)19)15-14-8-1-4-10(5-2-8)16(20)21;/h1-7,17H,(H,18,19);/q;+1/p-1
Standard InChI Key: HXKKTXMJSVFQSL-UHFFFAOYSA-M
Associated Targets(Human)
PTPN1 Tchem Protein-tyrosine phosphatase 1B (8528 Activities)
Associated Targets(non-human)
PTP1 Protein-tyrosine phosphatase 1 (26 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Properties
| Molecular Weight: 287.23 | Molecular Weight (Monoisotopic): 287.0542 | AlogP: 3.41 | #Rotatable Bonds: 4 |
| Polar Surface Area: 125.39 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.23 | CX Basic pKa: | CX LogP: 4.32 | CX LogD: 0.88 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.51 | Np Likeness Score: -0.68 |
References
| 1. Shrestha S, Shim YS, Kim KC, Lee KH, Cho H.. (2004) Evans Blue and other dyes as protein tyrosine phosphatase inhibitors., 14 (8): [PMID:15050628] [10.1016/j.bmcl.2004.01.079] |
Source
Source(1):