| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1800272
Max Phase: Preclinical
Molecular Formula: C21H19NO6S
Molecular Weight: 413.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)N(c1ccc2oc3c(c2c1)CCCC3)S(=O)(=O)c1ccc(C(=O)O)cc1
Standard InChI: InChI=1S/C21H19NO6S/c1-13(23)22(29(26,27)16-9-6-14(7-10-16)21(24)25)15-8-11-20-18(12-15)17-4-2-3-5-19(17)28-20/h6-12H,2-5H2,1H3,(H,24,25)
Standard InChI Key: DQUKVRXAZRFLKT-UHFFFAOYSA-N
Associated Targets(Human)
Protein-tyrosine phosphatase 1C 687 Activities
Protein-tyrosine phosphatase 1B 8528 Activities
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Protein-tyrosine phosphatase 2C 2297 Activities
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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 |
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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: 413.45 | Molecular Weight (Monoisotopic): 413.0933 | AlogP: 3.75 | #Rotatable Bonds: 4 |
| Polar Surface Area: 104.89 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.47 | CX Basic pKa: | CX LogP: 3.48 | CX LogD: 0.10 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.70 | Np Likeness Score: -0.84 |
References
| 1. Yu ZH, Chen L, Wu L, Liu S, Wang L, Zhang ZY.. (2011) Small molecule inhibitors of SHP2 tyrosine phosphatase discovered by virtual screening., 21 (14): [PMID:21669525] [10.1016/j.bmcl.2011.05.078] |
Source
Source(1):