GLPEGG

ID: ALA410639

Chembl Id: CHEMBL410639

PubChem CID: 44452214

Max Phase: Preclinical

Molecular Formula: C22H36N6O9

Molecular Weight: 528.56

Molecule Type: Protein

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)NCC(=O)O

Standard InChI:  InChI=1S/C22H36N6O9/c1-12(2)8-14(26-16(29)9-23)22(37)28-7-3-4-15(28)21(36)27-13(5-6-18(31)32)20(35)25-10-17(30)24-11-19(33)34/h12-15H,3-11,23H2,1-2H3,(H,24,30)(H,25,35)(H,26,29)(H,27,36)(H,31,32)(H,33,34)/t13-,14-,15-/m0/s1

Standard InChI Key:  FNGWWCBQTADYCY-KKUMJFAQSA-N

Alternative Forms

  1. Parent:

    ALA410639

    Glpegg

Associated Targets(Human)

HMGCR Tclin HMG-CoA reductase (2475 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

HMGCR 3-hydroxy-3-methylglutaryl-coenzyme A reductase (17 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: ProteinTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 528.56Molecular Weight (Monoisotopic): 528.2544AlogP: -2.87#Rotatable Bonds: 15
Polar Surface Area: 237.33Molecular Species: ACIDHBA: 8HBD: 7
#RO5 Violations: 2HBA (Lipinski): 15HBD (Lipinski): 8#RO5 Violations (Lipinski): 3
CX Acidic pKa: 3.46CX Basic pKa: 7.84CX LogP: -6.46CX LogD: -9.42
Aromatic Rings: Heavy Atoms: 37QED Weighted: 0.11Np Likeness Score: -0.30

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]
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]

Source