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ID: ALA5291082
Max Phase: Preclinical
Molecular Formula: C13H12N2O2
Molecular Weight: 228.25
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1ccc(CNc2ccccc2)cc1
Standard InChI: InChI=1S/C13H12N2O2/c16-15(17)13-8-6-11(7-9-13)10-14-12-4-2-1-3-5-12/h1-9,14H,10H2
Standard InChI Key: BFPIOTHCNQDBNL-UHFFFAOYSA-N
Associated Targets(Human)
PTPN1 Tchem Protein-tyrosine phosphatase 1B (8528 Activities)
PTPN11 Tchem Protein-tyrosine phosphatase 2C (2297 Activities)
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PTPN2 Tchem T-cell protein-tyrosine phosphatase (1317 Activities)
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PTPRF Tchem Receptor-type tyrosine-protein phosphatase F (LAR) (718 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 228.25 | Molecular Weight (Monoisotopic): 228.0899 | AlogP: 3.21 | #Rotatable Bonds: 4 |
| Polar Surface Area: 55.17 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.92 | CX LogP: 3.11 | CX LogD: 3.11 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.65 | Np Likeness Score: -1.47 |
References
| 1. Zhang W, Wei Z, Huang G, Xie F, Zheng Z, Li S.. (2020) Study of triaryl-based sulfamic acid derivatives as HPTPβ inhibitors., 28 (23.0): [PMID:32992253] [10.1016/j.bmc.2020.115777] |
Source
Source(1):