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ID: ALA4640123
Max Phase: Preclinical
Molecular Formula: C20H18N2O6
Molecular Weight: 382.37
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC(=O)c1cc(C#Cc2cccc(NC(=O)C(=O)O)c2)c(N(C)C)cc1O
Standard InChI: InChI=1S/C20H18N2O6/c1-22(2)16-11-17(23)15(20(27)28-3)10-13(16)8-7-12-5-4-6-14(9-12)21-18(24)19(25)26/h4-6,9-11,23H,1-3H3,(H,21,24)(H,25,26)
Standard InChI Key: OVSBJBPGJKOFJT-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
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 382.37 | Molecular Weight (Monoisotopic): 382.1165 | AlogP: 1.67 | #Rotatable Bonds: 3 |
| Polar Surface Area: 116.17 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.02 | CX Basic pKa: 0.61 | CX LogP: 3.53 | CX LogD: 0.22 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.42 | Np Likeness Score: -0.80 |
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):