| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5177407
Max Phase: Preclinical
Molecular Formula: C15H16BrF3N2O3
Molecular Weight: 409.20
Associated Items:
Representations
Canonical SMILES: O=C(NCc1ccc(Br)cc1)[C@@H]1C[C@@H](O)CN1C(=O)CC(F)(F)F
Standard InChI: InChI=1S/C15H16BrF3N2O3/c16-10-3-1-9(2-4-10)7-20-14(24)12-5-11(22)8-21(12)13(23)6-15(17,18)19/h1-4,11-12,22H,5-8H2,(H,20,24)/t11-,12+/m1/s1
Standard InChI Key: HZXVIHSWGKQYTM-NEPJUHHUSA-N
Associated Targets(Human)
Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C 158 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 409.20 | Molecular Weight (Monoisotopic): 408.0296 | AlogP: 1.98 | #Rotatable Bonds: 4 |
| Polar Surface Area: 69.64 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.79 | CX Basic pKa: | CX LogP: 1.34 | CX LogD: 1.34 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.80 | Np Likeness Score: -1.10 |
References
| 1. de Castro GV, Ciulli A.. (2021) Estimating the cooperativity of PROTAC-induced ternary complexes using 19F NMR displacement assay., 12 (10.0): [PMID:34778777] [10.1039/D1MD00215E] |
Source
Source(1):