| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA261093
Max Phase: Preclinical
Molecular Formula: C19H34N4O5
Molecular Weight: 398.50
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: CC[C@H](C)[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C
Standard InChI: InChI=1S/C19H34N4O5/c1-6-11(4)14(20)17(25)21-12(5)16(24)22-15(10(2)3)18(26)23-9-7-8-13(23)19(27)28/h10-15H,6-9,20H2,1-5H3,(H,21,25)(H,22,24)(H,27,28)/t11-,12-,13-,14-,15-/m0/s1
Standard InChI Key: NZQJBOIAQOYSNK-YTFOTSKYSA-N
Associated Targets(non-human)
3-hydroxy-3-methylglutaryl-coenzyme A reductase 17 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Protein | 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: 398.50 | Molecular Weight (Monoisotopic): 398.2529 | AlogP: 0.08 | #Rotatable Bonds: 9 |
| Polar Surface Area: 141.83 | Molecular Species: ACID | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.98 | CX Basic pKa: 8.21 | CX LogP: -1.96 | CX LogD: -2.02 |
| Aromatic Rings: 0 | Heavy Atoms: 28 | QED Weighted: 0.43 | Np Likeness Score: -0.02 |
References
| 1. Pak VV, Koo M, Kim MJ, Yun L, Kwon DY.. (2008) Binding effect and design of a competitive inhibitory peptide for HMG-CoA reductase through modeling of an active peptide backbone., 16 (3): [PMID:17977732] [10.1016/j.bmc.2007.10.064] |
Source
Source(1):