| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4752236
Max Phase: Preclinical
Molecular Formula: C24H17FN4O2
Molecular Weight: 412.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=c1c2cc(-c3cn[nH]c3)ccc2ncn1Cc1cccc(Oc2ccc(F)cc2)c1
Standard InChI: InChI=1S/C24H17FN4O2/c25-19-5-7-20(8-6-19)31-21-3-1-2-16(10-21)14-29-15-26-23-9-4-17(11-22(23)24(29)30)18-12-27-28-13-18/h1-13,15H,14H2,(H,27,28)
Standard InChI Key: OUPPTSCUPIJOHR-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: 412.42 | Molecular Weight (Monoisotopic): 412.1336 | AlogP: 4.77 | #Rotatable Bonds: 5 |
| 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: 4.34 | CX LogP: 4.27 | CX LogD: 4.27 |
| Aromatic Rings: 5 | Heavy Atoms: 31 | QED Weighted: 0.45 | Np Likeness Score: -1.57 |
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):