| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA409127
Max Phase: Preclinical
Molecular Formula: C22H32N4O7
Molecular Weight: 464.52
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)O
Standard InChI: InChI=1S/C22H32N4O7/c1-12(2)18(26-20(30)15(23)11-14-7-5-4-6-8-14)21(31)24-13(3)19(29)25-16(22(32)33)9-10-17(27)28/h4-8,12-13,15-16,18H,9-11,23H2,1-3H3,(H,24,31)(H,25,29)(H,26,30)(H,27,28)(H,32,33)/t13-,15-,16-,18-/m0/s1
Standard InChI Key: SHWFXGMTARJGLX-MBGYTDRXSA-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: 464.52 | Molecular Weight (Monoisotopic): 464.2271 | AlogP: -0.36 | #Rotatable Bonds: 13 |
| 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: 7.71 | CX LogP: -2.54 | CX LogD: -5.66 |
| Aromatic Rings: 1 | Heavy Atoms: 33 | QED Weighted: 0.23 | Np Likeness Score: 0.24 |
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):