IAVPGEVA

ID: ALA260510

Chembl Id: CHEMBL260510

PubChem CID: 44451948

Max Phase: Preclinical

Molecular Formula: C34H58N8O11

Molecular Weight: 754.88

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)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C)C(C)C

Standard InChI:  InChI=1S/C34H58N8O11/c1-9-18(6)25(35)31(49)37-19(7)28(46)41-27(17(4)5)33(51)42-14-10-11-22(42)30(48)36-15-23(43)39-21(12-13-24(44)45)29(47)40-26(16(2)3)32(50)38-20(8)34(52)53/h16-22,25-27H,9-15,35H2,1-8H3,(H,36,48)(H,37,49)(H,38,50)(H,39,43)(H,40,47)(H,41,46)(H,44,45)(H,52,53)/t18-,19-,20-,21-,22-,25-,26-,27-/m0/s1

Standard InChI Key:  ODFBVPAGBMWODF-INBFODARSA-N

Alternative Forms

  1. Parent:

    ALA260510

    Iavpgeva

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: YesOral: 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: 754.88Molecular Weight (Monoisotopic): 754.4225AlogP: -1.81#Rotatable Bonds: 21
Polar Surface Area: 295.53Molecular Species: ACIDHBA: 10HBD: 9
#RO5 Violations: 2HBA (Lipinski): 19HBD (Lipinski): 10#RO5 Violations (Lipinski): 3
CX Acidic pKa: 3.67CX Basic pKa: 8.21CX LogP: -4.47CX LogD: -7.36
Aromatic Rings: Heavy Atoms: 53QED Weighted: 0.06Np Likeness Score: -0.14

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