| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4086096
Max Phase: Preclinical
Molecular Formula: C26H23BrN2O11P2
Molecular Weight: 681.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(COc1ccc2cc(C(=O)Nc3cccc(Br)c3)ccc2c1)NCc1ccc(OP(=O)(O)O)c(OP(=O)(O)O)c1
Standard InChI: InChI=1S/C26H23BrN2O11P2/c27-20-2-1-3-21(13-20)29-26(31)19-6-5-18-12-22(8-7-17(18)11-19)38-15-25(30)28-14-16-4-9-23(39-41(32,33)34)24(10-16)40-42(35,36)37/h1-13H,14-15H2,(H,28,30)(H,29,31)(H2,32,33,34)(H2,35,36,37)
Standard InChI Key: HBKFFLAMFXMNNE-UHFFFAOYSA-N
Associated Targets(Human)
Signal transducer and activator of transcription 5A 227 Activities
Signal transducer and activator of transcription 5B 90 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: Small molecule | 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: 681.33 | Molecular Weight (Monoisotopic): 679.9960 | AlogP: 4.49 | #Rotatable Bonds: 11 |
| Polar Surface Area: 200.95 | Molecular Species: ACID | HBA: 7 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 1.41 | CX Basic pKa: | CX LogP: 3.37 | CX LogD: -2.94 |
| Aromatic Rings: 4 | Heavy Atoms: 42 | QED Weighted: 0.12 | Np Likeness Score: -0.78 |
References
| 1. Elumalai N, Natarajan K, Berg T.. (2017) Halogen-substituted catechol bisphosphates are potent and selective inhibitors of the transcription factor STAT5b., 25 (14): [PMID:28559059] [10.1016/j.bmc.2017.05.039] |
Source
Source(1):