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ID: ALA4644874
Max Phase: Preclinical
Molecular Formula: C16H10BrNO4
Molecular Weight: 360.16
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)C(=O)Nc1ccc(C#Cc2ccc(O)c(Br)c2)cc1
Standard InChI: InChI=1S/C16H10BrNO4/c17-13-9-11(5-8-14(13)19)2-1-10-3-6-12(7-4-10)18-15(20)16(21)22/h3-9,19H,(H,18,20)(H,21,22)
Standard InChI Key: GJPJIWMIQPRGNB-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: 360.16 | Molecular Weight (Monoisotopic): 358.9793 | AlogP: 2.58 | #Rotatable Bonds: 1 |
| Polar Surface Area: 86.63 | Molecular Species: ACID | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.15 | CX Basic pKa: | CX LogP: 3.76 | CX LogD: 0.17 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.54 | Np Likeness Score: -0.51 |
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):