| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4876138
Max Phase: Preclinical
Molecular Formula: C21H20F2N6
Molecular Weight: 394.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCc1cc(Nc2nc(NCCc3ccc(F)cc3)nc3cccc(F)c23)n[nH]1
Standard InChI: InChI=1S/C21H20F2N6/c1-2-15-12-18(29-28-15)26-20-19-16(23)4-3-5-17(19)25-21(27-20)24-11-10-13-6-8-14(22)9-7-13/h3-9,12H,2,10-11H2,1H3,(H3,24,25,26,27,28,29)
Standard InChI Key: KFXDAXMJWYLKDE-UHFFFAOYSA-N
Associated Targets(Human)
G protein-coupled receptor kinase 6 1545 Activities
Serine/threonine-protein kinase Aurora-A 10240 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 394.43 | Molecular Weight (Monoisotopic): 394.1718 | AlogP: 4.59 | #Rotatable Bonds: 7 |
| Polar Surface Area: 78.52 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.94 | CX Basic pKa: 5.24 | CX LogP: 5.53 | CX LogD: 5.53 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.43 | Np Likeness Score: -1.46 |
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):