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[14C]Aliskiren hemifumarate ID: ALA3508698
Chembl Id: CHEMBL3508698
PubChem CID: 118752981
Max Phase: Preclinical
Molecular Formula: C34H57N3O10
Molecular Weight: 551.77
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC([14CH3])([14CH3])C(N)=O)C(C)C)C(C)C)ccc1OC.O=C(O)/C=C/C(=O)O
Standard InChI: InChI=1S/C30H53N3O6.C4H4O4/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36;5-3(6)1-2-4(7)8/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35);1-2H,(H,5,6)(H,7,8)/b;2-1+/t22-,23-,24-,25-;/m0./s1/i5+2,6+2;
Standard InChI Key: RSFGNDXWVZPKJA-UALSOYNTSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: 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: 551.77Molecular Weight (Monoisotopic): 551.3934AlogP: 3.29#Rotatable Bonds: 19Polar Surface Area: 146.13Molecular Species: BASEHBA: 7HBD: 4#RO5 Violations: 1HBA (Lipinski): 9HBD (Lipinski): 6#RO5 Violations (Lipinski): 2CX Acidic pKa: ┄CX Basic pKa: 9.57CX LogP: 3.12CX LogD: 1.00Aromatic Rings: 1Heavy Atoms: 39QED Weighted: 0.19Np Likeness Score: 0.21
References 1. FDA drug approval package for Aliskiren hemifumarate, 2. Unpublished dataset,