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ID: ALA4647032
Max Phase: Preclinical
Molecular Formula: C18H13NO6
Molecular Weight: 339.30
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC(=O)c1cc(C#Cc2ccc(NC(=O)C(=O)O)cc2)ccc1O
Standard InChI: InChI=1S/C18H13NO6/c1-25-18(24)14-10-12(6-9-15(14)20)3-2-11-4-7-13(8-5-11)19-16(21)17(22)23/h4-10,20H,1H3,(H,19,21)(H,22,23)
Standard InChI Key: LDGAJCNFKHLQPY-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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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: 339.30 | Molecular Weight (Monoisotopic): 339.0743 | AlogP: 1.60 | #Rotatable Bonds: 2 |
| Polar Surface Area: 112.93 | Molecular Species: ACID | HBA: 5 | 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: 3.64 | CX LogD: 0.12 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.44 | Np Likeness Score: -0.46 |
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):