ID: ALA408190
Chembl Id: CHEMBL408190
PubChem CID: 44452157
Max Phase: Preclinical
Molecular Formula: C17H28N6O8
Molecular Weight: 444.45
Molecule Type: Protein
Associated Items:
Canonical SMILES: C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)CN)C(=O)NCC(=O)NCC(=O)O
Standard InChI: InChI=1S/C17H28N6O8/c1-9(24)15(17(31)21-6-12(26)20-8-14(28)29)22-16(30)10-3-2-4-23(10)13(27)7-19-11(25)5-18/h9-10,15,24H,2-8,18H2,1H3,(H,19,25)(H,20,26)(H,21,31)(H,22,30)(H,28,29)/t9-,10+,15+/m1/s1
Standard InChI Key: SZLIVMAPCWMVSA-FTGAXOIBSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 444.45 | Molecular Weight (Monoisotopic): 444.1969 | AlogP: -4.77 | #Rotatable Bonds: 11 |
| Polar Surface Area: 220.26 | Molecular Species: ACID | HBA: 8 | HBD: 7 |
| #RO5 Violations: 1 | HBA (Lipinski): 14 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.43 | CX Basic pKa: 7.84 | CX LogP: -8.16 | CX LogD: -8.28 |
| Aromatic Rings: ┄ | Heavy Atoms: 31 | QED Weighted: 0.16 | Np Likeness Score: -0.69 |
| 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] |
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