| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4066274
Max Phase: Preclinical
Molecular Formula: C22H22N2O11P2
Molecular Weight: 552.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(COc1ccc(C(=O)Nc2ccccc2)cc1)NCc1ccc(OP(=O)(O)O)c(OP(=O)(O)O)c1
Standard InChI: InChI=1S/C22H22N2O11P2/c25-21(14-33-18-9-7-16(8-10-18)22(26)24-17-4-2-1-3-5-17)23-13-15-6-11-19(34-36(27,28)29)20(12-15)35-37(30,31)32/h1-12H,13-14H2,(H,23,25)(H,24,26)(H2,27,28,29)(H2,30,31,32)
Standard InChI Key: UNGIHVFLYCNCJG-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: 552.37 | Molecular Weight (Monoisotopic): 552.0699 | AlogP: 2.58 | #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: 1.61 | CX LogD: -4.70 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.19 | Np Likeness Score: -0.72 |
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):