| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4796116
Max Phase: Preclinical
Molecular Formula: C24H22N4O4
Molecular Weight: 430.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccccc4)cc32)c(C)c1[N+](=O)[O-]
Standard InChI: InChI=1S/C24H22N4O4/c1-13-21(25-15(3)22(13)28(31)32)12-19-18-11-17(9-10-20(18)27-24(19)30)23(29)26-14(2)16-7-5-4-6-8-16/h4-12,14,25H,1-3H3,(H,26,29)(H,27,30)/b19-12-/t14-/m1/s1
Standard InChI Key: UMLWKXXDIJCNKR-VCRXTVNUSA-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: 430.46 | Molecular Weight (Monoisotopic): 430.1641 | AlogP: 4.52 | #Rotatable Bonds: 5 |
| Polar Surface Area: 117.13 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.92 | CX Basic pKa: | CX LogP: 4.13 | CX LogD: 4.13 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.31 | Np Likeness Score: -0.89 |
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):