| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4786913
Max Phase: Preclinical
Molecular Formula: C32H33N5O3
Molecular Weight: 535.65
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)c1NC(=O)/C(C#N)=C/C(C)(C)C
Standard InChI: InChI=1S/C32H33N5O3/c1-18-27(34-20(3)28(18)37-30(39)23(17-33)16-32(4,5)6)15-25-24-14-22(12-13-26(24)36-31(25)40)29(38)35-19(2)21-10-8-7-9-11-21/h7-16,19,34H,1-6H3,(H,35,38)(H,36,40)(H,37,39)/b23-16+,25-15-/t19-/m1/s1
Standard InChI Key: ZITIVZXEZKAROK-HDMKWSPCSA-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 |
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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: 535.65 | Molecular Weight (Monoisotopic): 535.2583 | AlogP: 6.05 | #Rotatable Bonds: 6 |
| Polar Surface Area: 126.88 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.92 | CX Basic pKa: | CX LogP: 5.42 | CX LogD: 5.42 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.23 | Np Likeness Score: -0.75 |
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):