| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4438181
Max Phase: Preclinical
Molecular Formula: C13H10F3N7O4
Molecular Weight: 385.26
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC(=O)c1nonc1NCn1nnnc1-c1cccc(OC(F)(F)F)c1
Standard InChI: InChI=1S/C13H10F3N7O4/c1-25-12(24)9-10(20-27-19-9)17-6-23-11(18-21-22-23)7-3-2-4-8(5-7)26-13(14,15)16/h2-5H,6H2,1H3,(H,17,20)
Standard InChI Key: CQVMWIUKEQARPM-UHFFFAOYSA-N
Associated Targets(Human)
Signal transducer and activator of transcription 5B 90 Activities
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: 385.26 | Molecular Weight (Monoisotopic): 385.0746 | AlogP: 1.48 | #Rotatable Bonds: 6 |
| Polar Surface Area: 130.08 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.17 | CX Basic pKa: | CX LogP: 3.22 | CX LogD: 3.02 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.62 | Np Likeness Score: -2.03 |
References
| 1. Bosc D, Camberlein V, Gealageas R, Castillo-Aguilera O, Deprez B, Deprez-Poulain R.. (2020) Kinetic Target-Guided Synthesis: Reaching the Age of Maturity., 63 (8): [PMID:31820982] [10.1021/acs.jmedchem.9b01183] |
Source
Source(1):