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ID: ALA2431708
Max Phase: Preclinical
Molecular Formula: C19H21F2O4P
Molecular Weight: 382.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=P(O)(O)C(F)(F)c1cccc(-c2cccc(C3CCCCC3)c2O)c1
Standard InChI: InChI=1S/C19H21F2O4P/c20-19(21,26(23,24)25)15-9-4-8-14(12-15)17-11-5-10-16(18(17)22)13-6-2-1-3-7-13/h4-5,8-13,22H,1-3,6-7H2,(H2,23,24,25)
Standard InChI Key: JUSLBFDSFUTQKT-UHFFFAOYSA-N
Associated Targets(Human)
Dual specificity protein phosphatase 10 12 Activities
Receptor-type tyrosine-protein phosphatase F (LAR) 718 Activities
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Leukocyte common antigen 2317 Activities
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T-cell protein-tyrosine phosphatase 1317 Activities
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Tyrosine-protein phosphatase non-receptor type 5 536 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: 382.34 | Molecular Weight (Monoisotopic): 382.1146 | AlogP: 5.33 | #Rotatable Bonds: 4 |
| Polar Surface Area: 77.76 | Molecular Species: ACID | HBA: 2 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 0.49 | CX Basic pKa: | CX LogP: 4.70 | CX LogD: 1.94 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.62 | Np Likeness Score: 0.12 |
References
| 1. Baguley TD, Xu HC, Chatterjee M, Nairn AC, Lombroso PJ, Ellman JA.. (2013) Substrate-based fragment identification for the development of selective, nonpeptidic inhibitors of striatal-enriched protein tyrosine phosphatase., 56 (19): [PMID:24083656] [10.1021/jm401037h] |
| 2. Witten MR, Wissler L, Snow M, Geschwindner S, Read JA, Brandon NJ, Nairn AC, Lombroso PJ, Käck H, Ellman JA.. (2017) X-ray Characterization and Structure-Based Optimization of Striatal-Enriched Protein Tyrosine Phosphatase Inhibitors., 60 (22): [PMID:29116812] [10.1021/acs.jmedchem.7b01292] |
Source
Source(1):