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ID: ALA4877302
Max Phase: Preclinical
Molecular Formula: C22H23ClN6O2
Molecular Weight: 438.92
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCc1cc(Nc2nc(NCc3ccc(Cl)cc3OC)nc3cccc(OC)c23)n[nH]1
Standard InChI: InChI=1S/C22H23ClN6O2/c1-4-15-11-19(29-28-15)26-21-20-16(6-5-7-17(20)30-2)25-22(27-21)24-12-13-8-9-14(23)10-18(13)31-3/h5-11H,4,12H2,1-3H3,(H3,24,25,26,27,28,29)
Standard InChI Key: ACLLLJSNOCYQOJ-UHFFFAOYSA-N
Associated Targets(Human)
G protein-coupled receptor kinase 6 1545 Activities
Serine/threonine-protein kinase Aurora-A 10240 Activities
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Insulin-like growth factor I receptor 8605 Activities
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Focal adhesion kinase 1 4730 Activities
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Death-associated protein kinase 3 2108 Activities
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Serine/threonine-protein kinase Chk2 4015 Activities
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Nerve growth factor receptor Trk-A 7922 Activities
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Tyrosine-protein kinase JAK2 12915 Activities
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Leukocyte tyrosine kinase receptor 1542 Activities
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Rhodopsin kinase 359 Activities
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G-protein coupled receptor kinase 2 1019 Activities
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Beta-adrenergic receptor kinase 2 257 Activities
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G protein-coupled receptor kinase 4 301 Activities
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G protein-coupled receptor kinase 5 1126 Activities
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G protein-coupled receptor kinase 7 1362 Activities
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KMS-11 183 Activities
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RPMI-8226 44974 Activities
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LP-1 136 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 438.92 | Molecular Weight (Monoisotopic): 438.1571 | AlogP: 4.94 | #Rotatable Bonds: 8 |
| Polar Surface Area: 96.98 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.24 | CX Basic pKa: 6.07 | CX LogP: 5.24 | CX LogD: 5.23 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.36 | Np Likeness Score: -1.21 |
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):