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ID: ALA4649112
Max Phase: Preclinical
Molecular Formula: C18H9F6NO3
Molecular Weight: 401.26
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)C(=O)Nc1ccc(C#Cc2ccc(C(F)(F)F)cc2C(F)(F)F)cc1
Standard InChI: InChI=1S/C18H9F6NO3/c19-17(20,21)12-6-5-11(14(9-12)18(22,23)24)4-1-10-2-7-13(8-3-10)25-15(26)16(27)28/h2-3,5-9H,(H,25,26)(H,27,28)
Standard InChI Key: FPBMEPDXSNHHAK-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: 401.26 | Molecular Weight (Monoisotopic): 401.0487 | AlogP: 4.15 | #Rotatable Bonds: 1 |
| Polar Surface Area: 66.40 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.07 | CX Basic pKa: | CX LogP: 5.05 | CX LogD: 1.52 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.43 | Np Likeness Score: -1.16 |
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):