| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4779427
Max Phase: Preclinical
Molecular Formula: C29H31ClN4O3
Molecular Weight: 519.05
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@@H](Cc4ccccc4)C(C)C)cc32)c(C)c1NC(=O)CCl
Standard InChI: InChI=1S/C29H31ClN4O3/c1-16(2)24(12-19-8-6-5-7-9-19)33-28(36)20-10-11-23-21(13-20)22(29(37)32-23)14-25-17(3)27(18(4)31-25)34-26(35)15-30/h5-11,13-14,16,24,31H,12,15H2,1-4H3,(H,32,37)(H,33,36)(H,34,35)/b22-14-/t24-/m0/s1
Standard InChI Key: BQBMCRLBNZQCEW-YMSBRDKKSA-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: 519.05 | Molecular Weight (Monoisotopic): 518.2085 | AlogP: 5.30 | #Rotatable Bonds: 8 |
| Polar Surface Area: 103.09 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.92 | CX Basic pKa: | CX LogP: 5.14 | CX LogD: 5.14 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.24 | Np Likeness Score: -0.55 |
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):