| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4785990
Max Phase: Preclinical
Molecular Formula: C25H18FN5O2
Molecular Weight: 439.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(F)cc1)c1cccc(Cn2cnc3ccc(-c4cn[nH]c4)cc3c2=O)c1
Standard InChI: InChI=1S/C25H18FN5O2/c26-20-5-7-21(8-6-20)30-24(32)18-3-1-2-16(10-18)14-31-15-27-23-9-4-17(11-22(23)25(31)33)19-12-28-29-13-19/h1-13,15H,14H2,(H,28,29)(H,30,32)
Standard InChI Key: IYZQSKKNYVZPFH-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: 439.45 | Molecular Weight (Monoisotopic): 439.1445 | AlogP: 4.23 | #Rotatable Bonds: 5 |
| 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: 4.28 | CX LogP: 3.86 | CX LogD: 3.86 |
| Aromatic Rings: 5 | Heavy Atoms: 33 | QED Weighted: 0.43 | Np Likeness Score: -1.90 |
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):