| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4452459
Max Phase: Preclinical
Molecular Formula: C12H8F3N7O3
Molecular Weight: 355.24
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)c1nonc1NCn1nnnc1-c1cccc(C(F)(F)F)c1
Standard InChI: InChI=1S/C12H8F3N7O3/c13-12(14,15)7-3-1-2-6(4-7)10-17-20-21-22(10)5-16-9-8(11(23)24)18-25-19-9/h1-4H,5H2,(H,16,19)(H,23,24)
Standard InChI Key: GWBZFOJPDSUZCU-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: 355.24 | Molecular Weight (Monoisotopic): 355.0641 | AlogP: 1.51 | #Rotatable Bonds: 5 |
| Polar Surface Area: 131.85 | Molecular Species: ACID | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.95 | CX Basic pKa: | CX LogP: 2.52 | CX LogD: -0.68 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.70 | Np Likeness Score: -2.24 |
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):