| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4513341
Max Phase: Preclinical
Molecular Formula: C22H15Br2NO4
Molecular Weight: 517.17
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(Oc2ccc(-c3cnc(-c4cc(O)c(O)c(Br)c4Br)o3)cc2)cc1
Standard InChI: InChI=1S/C22H15Br2NO4/c1-12-2-6-14(7-3-12)28-15-8-4-13(5-9-15)18-11-25-22(29-18)16-10-17(26)21(27)20(24)19(16)23/h2-11,26-27H,1H3
Standard InChI Key: RWNXHFJDYZGYKR-UHFFFAOYSA-N
Associated Targets(Human)
Receptor-type tyrosine-protein phosphatase F (LAR) 718 Activities
Protein-tyrosine phosphatase 2C 2297 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Protein-tyrosine phosphatase 1C 687 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Protein-tyrosine phosphatase 1B 8528 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
T-cell protein-tyrosine phosphatase 1317 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 517.17 | Molecular Weight (Monoisotopic): 514.9368 | AlogP: 7.05 | #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: 6.45 | CX LogD: 5.82 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.28 | Np Likeness Score: -0.09 |
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):