2-Desacetyl-epihippurin-1 2-glutarate

ID: ALA1221511

Chembl Id: CHEMBL1221511

PubChem CID: 20833545

Max Phase: Preclinical

Molecular Formula: C33H52O9

Molecular Weight: 592.77

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  C[C@H]1C[C@]2(O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@H](O)[C@H](OC(=O)CCCC(=O)O)C[C@]6(C)[C@H]5[C@@H](O)C[C@]4(C)[C@H]3[C@@]2(C)O)OC1(C)C

Standard InChI:  InChI=1S/C33H52O9/c1-17-14-33(42-29(17,2)3)32(6,39)28-23(41-33)13-20-19-11-10-18-12-21(34)24(40-26(38)9-7-8-25(36)37)16-30(18,4)27(19)22(35)15-31(20,28)5/h17-24,27-28,34-35,39H,7-16H2,1-6H3,(H,36,37)/t17-,18-,19-,20-,21-,22-,23-,24+,27+,28-,30-,31-,32+,33-/m0/s1

Standard InChI Key:  VHVPOWPLZYOWAX-DBRGUQOTSA-N

Associated Targets(non-human)

Eif4a1 Eukaryotic initiation factor 4A-I (29 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: YesOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: 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: 592.77Molecular Weight (Monoisotopic): 592.3611AlogP: 4.04#Rotatable Bonds: 5
Polar Surface Area: 142.75Molecular Species: ACIDHBA: 8HBD: 4
#RO5 Violations: 1HBA (Lipinski): 9HBD (Lipinski): 4#RO5 Violations (Lipinski): 1
CX Acidic pKa: 3.99CX Basic pKa: CX LogP: 2.91CX LogD: -0.26
Aromatic Rings: Heavy Atoms: 42QED Weighted: 0.35Np Likeness Score: 2.74

References

1. Bordeleau ME, Mori A, Oberer M, Lindqvist L, Chard LS, Higa T, Belsham GJ, Wagner G, Tanaka J, Pelletier J..  (2006)  Functional characterization of IRESes by an inhibitor of the RNA helicase eIF4A.,  (4): [PMID:16532013] [10.1038/nchembio776]

Source