| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4782910
Max Phase: Preclinical
Molecular Formula: C20H18N4O2
Molecular Weight: 346.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cccc([C@@H](C)n2cnc3ccc(-c4cn[nH]c4)cc3c2=O)c1
Standard InChI: InChI=1S/C20H18N4O2/c1-13(14-4-3-5-17(8-14)26-2)24-12-21-19-7-6-15(9-18(19)20(24)25)16-10-22-23-11-16/h3-13H,1-2H3,(H,22,23)/t13-/m1/s1
Standard InChI Key: WDTAOVYOPRSNQC-CYBMUJFWSA-N
Associated Targets(Human)
G-protein coupled receptor kinase 2 1019 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: 346.39 | Molecular Weight (Monoisotopic): 346.1430 | AlogP: 3.40 | #Rotatable Bonds: 4 |
| Polar Surface Area: 72.80 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.36 | CX LogP: 2.88 | CX LogD: 2.88 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.61 | Np Likeness Score: -1.21 |
References
| 1. Xu G,Gaul MD,Liu Z,DesJarlais RL,Qi J,Wang W,Krosky D,Petrounia I,Milligan CM,Hermans A,Lu HR,Huang DZ,Xu JZ,Spurlino JC. (2020) Hit-to-lead optimization and discovery of a potent, and orally bioavailable G protein coupled receptor kinase 2 (GRK2) inhibitor., 30 (23): [PMID:33038544] [10.1016/j.bmcl.2020.127602] |
Source
Source(1):