| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4787507
Max Phase: Preclinical
Molecular Formula: C27H27ClN4O4
Molecular Weight: 506.99
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(O)CCl
Standard InChI: InChI=1S/C27H27ClN4O4/c1-14-22(29-16(3)24(14)32-27(36)23(33)13-28)12-20-19-11-18(9-10-21(19)31-26(20)35)25(34)30-15(2)17-7-5-4-6-8-17/h4-12,15,23,29,33H,13H2,1-3H3,(H,30,34)(H,31,35)(H,32,36)/b20-12-/t15-,23?/m1/s1
Standard InChI Key: HEIMVEZLCRDTPW-SMOHNXANSA-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 |
|---|
Properties
| Molecular Weight: 506.99 | Molecular Weight (Monoisotopic): 506.1721 | AlogP: 4.15 | #Rotatable Bonds: 7 |
| Polar Surface Area: 123.32 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.89 | CX Basic pKa: | CX LogP: 3.49 | CX LogD: 3.49 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.24 | Np Likeness Score: -0.56 |
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):