| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4745381
Max Phase: Preclinical
Molecular Formula: C26H19F2N5O2
Molecular Weight: 471.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(NCc1c(F)cccc1F)c1cccc(Cn2cnc3ccc(-c4cn[nH]c4)cc3c2=O)c1
Standard InChI: InChI=1S/C26H19F2N5O2/c27-22-5-2-6-23(28)21(22)13-29-25(34)18-4-1-3-16(9-18)14-33-15-30-24-8-7-17(10-20(24)26(33)35)19-11-31-32-12-19/h1-12,15H,13-14H2,(H,29,34)(H,31,32)
Standard InChI Key: NWMVVFIQIUAIKS-UHFFFAOYSA-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: 471.47 | Molecular Weight (Monoisotopic): 471.1507 | AlogP: 4.04 | #Rotatable Bonds: 6 |
| Polar Surface Area: 92.67 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.30 | CX LogP: 3.71 | CX LogD: 3.71 |
| Aromatic Rings: 5 | Heavy Atoms: 35 | QED Weighted: 0.39 | Np Likeness Score: -1.72 |
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):