| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4786185
Max Phase: Preclinical
Molecular Formula: C29H28N4O3
Molecular Weight: 480.57
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C#CCCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccccc4)cc32)c1C
Standard InChI: InChI=1S/C29H28N4O3/c1-5-6-14-30-29(36)26-17(2)25(31-19(26)4)16-23-22-15-21(12-13-24(22)33-28(23)35)27(34)32-18(3)20-10-8-7-9-11-20/h1,7-13,15-16,18,31H,6,14H2,2-4H3,(H,30,36)(H,32,34)(H,33,35)/b23-16-/t18-/m1/s1
Standard InChI Key: SEAKQGYJVIVQFU-MPGAHLTBSA-N
Associated Targets(Human)
G protein-coupled receptor kinase 5 1126 Activities
Associated Targets(non-human)
Beta-adrenergic receptor kinase 1 102 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 480.57 | Molecular Weight (Monoisotopic): 480.2161 | AlogP: 4.37 | #Rotatable Bonds: 7 |
| Polar Surface Area: 103.09 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.92 | CX Basic pKa: | CX LogP: 3.78 | CX LogD: 3.78 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.23 | Np Likeness Score: -0.86 |
References
| 1. Rowlands RA,Chen Q,Bouley RA,Avramova LV,Tesmer JJG,White AD. (2021) Generation of Highly Selective, Potent, and Covalent G Protein-Coupled Receptor Kinase 5 Inhibitors., 64 (1.0): [PMID:33393767] [10.1021/acs.jmedchem.0c01522] |
Source
Source(1):