| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA261333
Max Phase: Preclinical
Molecular Formula: C15H26N4O7
Molecular Weight: 374.39
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: CC(C)[C@H](NC(=O)CN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)O
Standard InChI: InChI=1S/C15H26N4O7/c1-7(2)12(19-10(20)6-16)14(24)17-8(3)13(23)18-9(15(25)26)4-5-11(21)22/h7-9,12H,4-6,16H2,1-3H3,(H,17,24)(H,18,23)(H,19,20)(H,21,22)(H,25,26)/t8-,9-,12-/m0/s1
Standard InChI Key: HBAXEEAWAWNHTK-AUTRQRHGSA-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: 374.39 | Molecular Weight (Monoisotopic): 374.1801 | AlogP: -1.98 | #Rotatable Bonds: 11 |
| Polar Surface Area: 187.92 | Molecular Species: ACID | HBA: 6 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.35 | CX Basic pKa: 7.84 | CX LogP: -4.76 | CX LogD: -7.85 |
| Aromatic Rings: 0 | Heavy Atoms: 26 | QED Weighted: 0.24 | Np Likeness Score: 0.08 |
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):