ID: ALA258583
Chembl Id: CHEMBL258583
PubChem CID: 44452269
Max Phase: Preclinical
Molecular Formula: C22H31FN4O7
Molecular Weight: 482.51
Molecule Type: Protein
Associated Items:
Canonical SMILES: CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccc(F)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)O
Standard InChI: InChI=1S/C22H31FN4O7/c1-11(2)18(27-20(31)15(24)10-13-4-6-14(23)7-5-13)21(32)25-12(3)19(30)26-16(22(33)34)8-9-17(28)29/h4-7,11-12,15-16,18H,8-10,24H2,1-3H3,(H,25,32)(H,26,30)(H,27,31)(H,28,29)(H,33,34)/t12-,15-,16-,18-/m0/s1
Standard InChI Key: HREKBPJJOGCVRC-RPZXMPESSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 482.51 | Molecular Weight (Monoisotopic): 482.2177 | AlogP: -0.22 | #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: -2.40 | CX LogD: -5.52 |
| Aromatic Rings: 1 | Heavy Atoms: 34 | QED Weighted: 0.22 | Np Likeness Score: 0.01 |
| 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] |
| 2. Pak VV, Koo M, Kwon DY, Shakhidoyatov KM, Yun L.. (2010) Peptide fragmentation as an approach in modeling of an active peptide and designing a competitive inhibitory peptide for HMG-CoA reductase., 18 (12): [PMID:20494585] [10.1016/j.bmc.2010.04.090] |
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