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ID: ALA4580396
Max Phase: Preclinical
Molecular Formula: C21H13Br2NO4
Molecular Weight: 503.15
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Oc1cc(-c2ncc(-c3ccc(Oc4ccccc4)cc3)o2)c(Br)c(Br)c1O
Standard InChI: InChI=1S/C21H13Br2NO4/c22-18-15(10-16(25)20(26)19(18)23)21-24-11-17(28-21)12-6-8-14(9-7-12)27-13-4-2-1-3-5-13/h1-11,25-26H
Standard InChI Key: KIXMILGBYMZQTC-UHFFFAOYSA-N
Associated Targets(Human)
Receptor-type tyrosine-protein phosphatase F (LAR) 718 Activities
Protein-tyrosine phosphatase 2C 2297 Activities
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Protein-tyrosine phosphatase 1C 687 Activities
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Protein-tyrosine phosphatase 1B 8528 Activities
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T-cell protein-tyrosine phosphatase 1317 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: 503.15 | Molecular Weight (Monoisotopic): 500.9211 | AlogP: 6.74 | #Rotatable Bonds: 4 |
| Polar Surface Area: 75.72 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 6.87 | CX Basic pKa: 0.50 | CX LogP: 5.94 | CX LogD: 5.31 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.30 | Np Likeness Score: -0.05 |
References
| 1. Li X, Xu Q, Li C, Luo J, Li X, Wang L, Jiang B, Shi D.. (2019) Toward a treatment of diabesity: In vitro and in vivo evaluation of uncharged bromophenol derivatives as a new series of PTP1B inhibitors., 166 [PMID:30711829] [10.1016/j.ejmech.2019.01.057] |
Source
Source(1):