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ID: ALA4646506
Max Phase: Preclinical
Molecular Formula: C21H20N2O5
Molecular Weight: 380.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)(C)OC(=O)Nc1ccc(C#Cc2ccc(NC(=O)C(=O)O)cc2)cc1
Standard InChI: InChI=1S/C21H20N2O5/c1-21(2,3)28-20(27)23-17-12-8-15(9-13-17)5-4-14-6-10-16(11-7-14)22-18(24)19(25)26/h6-13H,1-3H3,(H,22,24)(H,23,27)(H,25,26)
Standard InChI Key: ZDSKXOHRNJDALA-UHFFFAOYSA-N
Associated Targets(Human)
Protein-tyrosine phosphatase 2C 2297 Activities
Protein-tyrosine phosphatase 1B 8528 Activities
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Protein-tyrosine phosphatase 1C 687 Activities
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Associated Targets(non-human)
Phosphotyrosine protein phosphatase 409 Activities
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MEF 1005 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 380.40 | Molecular Weight (Monoisotopic): 380.1372 | AlogP: 3.46 | #Rotatable Bonds: 2 |
| Polar Surface Area: 104.73 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.13 | CX Basic pKa: | CX LogP: 4.20 | CX LogD: 0.68 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.55 | Np Likeness Score: -0.74 |
References
| 1. Ruddraraju KV, Aggarwal D, Niu C, Baker EA, Zhang RY, Wu L, Zhang ZY.. (2020) Highly Potent and Selective N-Aryl Oxamic Acid-Based Inhibitors for Mycobacterium tuberculosis Protein Tyrosine Phosphatase B., 63 (17): [PMID:32787087] [10.1021/acs.jmedchem.0c00302] |
Source
Source(1):