GVAE

ID: ALA261333

Chembl Id: CHEMBL261333

PubChem CID: 44452266

Max Phase: Preclinical

Molecular Formula: C15H26N4O7

Molecular Weight: 374.39

Molecule Type: Protein

Associated Items:

Names and Identifiers

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

Alternative Forms

  1. Parent:

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: 374.39Molecular Weight (Monoisotopic): 374.1801AlogP: -1.98#Rotatable Bonds: 11
Polar Surface Area: 187.92Molecular Species: ACIDHBA: 6HBD: 6
#RO5 Violations: 1HBA (Lipinski): 11HBD (Lipinski): 7#RO5 Violations (Lipinski): 2
CX Acidic pKa: 3.35CX Basic pKa: 7.84CX LogP: -4.76CX LogD: -7.85
Aromatic Rings: Heavy Atoms: 26QED Weighted: 0.24Np 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