IAVP

ID: ALA261093

Chembl Id: CHEMBL261093

PubChem CID: 44451945

Max Phase: Preclinical

Molecular Formula: C19H34N4O5

Molecular Weight: 398.50

Molecule Type: Protein

Associated Items:

Names and Identifiers

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

Standard InChI:  InChI=1S/C19H34N4O5/c1-6-11(4)14(20)17(25)21-12(5)16(24)22-15(10(2)3)18(26)23-9-7-8-13(23)19(27)28/h10-15H,6-9,20H2,1-5H3,(H,21,25)(H,22,24)(H,27,28)/t11-,12-,13-,14-,15-/m0/s1

Standard InChI Key:  NZQJBOIAQOYSNK-YTFOTSKYSA-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: 398.50Molecular Weight (Monoisotopic): 398.2529AlogP: 0.08#Rotatable Bonds: 9
Polar Surface Area: 141.83Molecular Species: ACIDHBA: 5HBD: 4
#RO5 Violations: HBA (Lipinski): 9HBD (Lipinski): 5#RO5 Violations (Lipinski):
CX Acidic pKa: 3.98CX Basic pKa: 8.21CX LogP: -1.96CX LogD: -2.02
Aromatic Rings: Heavy Atoms: 28QED Weighted: 0.43Np Likeness Score: -0.02

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