[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)

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP2E1 Tchem Cytochrome P450 2E1 (2174 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP2J2 Tchem Cytochrome P450 2J2 (258 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP3A5 Tclin Cytochrome P450 3A5 (525 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP3A7 Tclin Cytochrome P450 3A7 (35 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP4A11 Tbio Cytochrome P450 4A11 (53 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP4F2 Tchem Cytochrome P450 4F2 (83 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP4F3 Tbio Docosahexaenoic acid omega-hydroxylase CYP4F3 (58 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP3A4 Tclin Cytochrome P450 3A4/3A5 (100 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: 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: 551.77Molecular Weight (Monoisotopic): 551.3934AlogP: 3.29#Rotatable Bonds: 19
Polar Surface Area: 146.13Molecular Species: BASEHBA: 7HBD: 4
#RO5 Violations: 1HBA (Lipinski): 9HBD (Lipinski): 6#RO5 Violations (Lipinski): 2
CX Acidic pKa: CX Basic pKa: 9.57CX LogP: 3.12CX LogD: 1.00
Aromatic Rings: 1Heavy Atoms: 39QED Weighted: 0.19Np Likeness Score: 0.21

References

1. FDA drug approval package for Aliskiren hemifumarate, 
2. Unpublished dataset,