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2-Desacetyl-hippurin-1 ID: ALA1222376
Chembl Id: CHEMBL1222376
PubChem CID: 21669902
Max Phase: Preclinical
Molecular Formula: C28H46O6
Molecular Weight: 478.67
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](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/C28H46O6/c1-14-11-28(34-24(14,2)3)27(6,32)23-21(33-28)10-17-16-8-7-15-9-18(29)19(30)12-25(15,4)22(16)20(31)13-26(17,23)5/h14-23,29-32H,7-13H2,1-6H3/t14-,15-,16-,17-,18-,19+,20-,21-,22+,23-,25-,26-,27+,28+/m0/s1
Standard InChI Key: BCZIXMFNQQMCFI-JYOCPGMCSA-N
Associated Targets(non-human) Molecule Features Natural Product: YesOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 478.67Molecular Weight (Monoisotopic): 478.3294AlogP: 3.24#Rotatable Bonds: ┄Polar Surface Area: 99.38Molecular Species: NEUTRALHBA: 6HBD: 4#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 4#RO5 Violations (Lipinski): ┄CX Acidic pKa: 12.82CX Basic pKa: ┄CX LogP: 2.20CX LogD: 2.20Aromatic Rings: ┄Heavy Atoms: 34QED Weighted: 0.43Np Likeness Score: 3.09
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., 2 (4): [PMID:16532013 ] [10.1038/nchembio776 ]