Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR3423)
Drug Name
LEE011
Synonyms
Ribociclib; LEE011; 1211441-98-3; LEE-011; Kisqali; Ribociclib(LEE011); UNII-TK8ERE8P56; LEE 011; 7-cyclopentyl-N,N-dimethyl-2-((5-(piperazin-1-yl)pyridin-2-yl)amino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide; TK8ERE8P56; Ribociclib (LEE011); AK174906; 7-cyclopentyl-N,N-dimethyl-2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide; 7-cyclopentyl-2-(5-piperazin-1-yl-pyridin-2-ylamino)-7H-pyrrolo [2,3-d]pyrimidine-6-carboxylic acid dimethylamide; Ribociclib [USAN:INN]; LEE011A; Tube013
Indication Breast cancer [ICD11: 2C60-2C6Y] Phase 3 [1]
Solid tumour/cancer [ICD11: ICD11: 2A00-2F9Z] Phase 3 [2]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 434.5 Topological Polar Surface Area 91.2
Heavy Atom Count 32 Rotatable Bond Count 5
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 7
Cross-matching ID
PubChem CID
44631912
CAS Number
1211441-98-3
TTD Drug ID
D08MXP
Formula
C23H30N8O
Canonical SMILES
CN(C)C(=O)C1=CC2=CN=C(N=C2N1C3CCCC3)NC4=NC=C(C=C4)N5CCNCC5
InChI
InChI=1S/C23H30N8O/c1-29(2)22(32)19-13-16-14-26-23(28-21(16)31(19)17-5-3-4-6-17)27-20-8-7-18(15-25-20)30-11-9-24-10-12-30/h7-8,13-15,17,24H,3-6,9-12H2,1-2H3,(H,25,26,27,28)
InChIKey
RHXHGRAEPCAFML-UHFFFAOYSA-N
The Metabolic Roadmap of This Drug
The Full List of Drug Metabolites (DM) of This Drug
DM Name DM ID PubChem ID Reaction DM Level REF
LEE011 Metabolite M13 DM018978 N. A. Unclear - Unclear 1 [3]
LEE011 Metabolite M15 DM018976 N. A. Unclear - Unclear 1 [3]
LEE011 Metabolite M1 DM018977 N. A. Unclear - Unclear 2 [3]
LEE011 Metabolite M4 DM016102
44818949
Unclear - Unclear 2 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR011376 LEE011 LEE011 Metabolite M15 Unclear - Unclear Unclear [3]
MR011379 LEE011 LEE011 Metabolite M13 Unclear - Unclear FMO [3]
MR011377 LEE011 Metabolite M15 LEE011 Metabolite M1 Unclear - Unclear Unclear [3]
MR011378 LEE011 Metabolite M15 LEE011 Metabolite M4 Unclear - Unclear CYP3A4 [3]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[3]
Dimethylaniline oxidase 3 (FMO3) DME0039 Homo sapiens
FMO3_HUMAN
1.14.13.8
[3]
References
1 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
2 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 7383).
3 An integrated assessment of the ADME properties of the CDK4/6 Inhibitor ribociclib utilizing preclinical in vitro, in vivo, and human ADME data

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