| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4076474
Max Phase: Preclinical
Molecular Formula: C22H21BrN2O11P2
Molecular Weight: 631.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(COc1ccc(C(=O)Nc2cccc(Br)c2)cc1)NCc1ccc(OP(=O)(O)O)c(OP(=O)(O)O)c1
Standard InChI: InChI=1S/C22H21BrN2O11P2/c23-16-2-1-3-17(11-16)25-22(27)15-5-7-18(8-6-15)34-13-21(26)24-12-14-4-9-19(35-37(28,29)30)20(10-14)36-38(31,32)33/h1-11H,12-13H2,(H,24,26)(H,25,27)(H2,28,29,30)(H2,31,32,33)
Standard InChI Key: AYCQKWDMSAPTFD-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: 631.27 | Molecular Weight (Monoisotopic): 629.9804 | AlogP: 3.34 | #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: 2.38 | CX LogD: -3.93 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.17 | Np Likeness Score: -0.84 |
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):