| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4789095
Max Phase: Preclinical
Molecular Formula: C31H37N5O3
Molecular Weight: 527.67
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@@H](C)c4ccccc4)cc32)c1C
Standard InChI: InChI=1S/C31H37N5O3/c1-6-36(7-2)16-15-32-31(39)28-19(3)27(33-21(28)5)18-25-24-17-23(13-14-26(24)35-30(25)38)29(37)34-20(4)22-11-9-8-10-12-22/h8-14,17-18,20,33H,6-7,15-16H2,1-5H3,(H,32,39)(H,34,37)(H,35,38)/b25-18-/t20-/m0/s1
Standard InChI Key: DHSBNOHGAXYJSI-FVBVXOILSA-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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 527.67 | Molecular Weight (Monoisotopic): 527.2896 | AlogP: 4.69 | #Rotatable Bonds: 10 |
| Polar Surface Area: 106.33 | Molecular Species: BASE | HBA: 4 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.92 | CX Basic pKa: 9.04 | CX LogP: 3.91 | CX LogD: 2.35 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.29 | Np Likeness Score: -1.05 |
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):