| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4875677
Max Phase: Preclinical
Molecular Formula: C22H23FN6O
Molecular Weight: 406.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCc1cc(Nc2nc(NCCc3ccc(F)cc3)nc3ccc(OC)cc23)n[nH]1
Standard InChI: InChI=1S/C22H23FN6O/c1-3-16-12-20(29-28-16)26-21-18-13-17(30-2)8-9-19(18)25-22(27-21)24-11-10-14-4-6-15(23)7-5-14/h4-9,12-13H,3,10-11H2,1-2H3,(H3,24,25,26,27,28,29)
Standard InChI Key: RWMMOVBRAQNAFV-UHFFFAOYSA-N
Associated Targets(Human)
G protein-coupled receptor kinase 6 1545 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: 406.47 | Molecular Weight (Monoisotopic): 406.1917 | AlogP: 4.46 | #Rotatable Bonds: 8 |
| Polar Surface Area: 87.75 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.20 | CX Basic pKa: 5.54 | CX LogP: 5.23 | CX LogD: 5.22 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.40 | Np Likeness Score: -1.31 |
References
| 1. Uehling DE, Joseph B, Chung KC, Zhang AX, Ler S, Prakesch MA, Poda G, Grouleff J, Aman A, Kiyota T, Leung-Hagesteijn C, Konda JD, Marcellus R, Griffin C, Subramaniam R, Abibi A, Strathdee CA, Isaac MB, Al-Awar R, Tiedemann RE.. (2021) Design, Synthesis, and Characterization of 4-Aminoquinazolines as Potent Inhibitors of the G Protein-Coupled Receptor Kinase 6 (GRK6) for the Treatment of Multiple Myeloma., 64 (15.0): [PMID:34291633] [10.1021/acs.jmedchem.1c00506] |
Source
Source(1):