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

General Information of Drug (ID: DR3194)
Drug Name
LDE225
Synonyms Erismodegib
Indication Brain cancer [ICD11: 2A00] Phase 2 [1]
Skin cancer [ICD11: ICD11: 2C30-2C37] Phase 2 [2]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 485.5 Topological Polar Surface Area 63.7
Heavy Atom Count 35 Rotatable Bond Count 5
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 8
Cross-matching ID
PubChem CID
24775005
ChEBI ID
CHEBI:90863
CAS Number
956697-53-3
TTD Drug ID
D09BNZ
Formula
C26H26F3N3O3
Canonical SMILES
C[C@@H]1CN(C[C@@H](O1)C)C2=NC=C(C=C2)NC(=O)C3=CC=CC(=C3C)C4=CC=C(C=C4)OC(F)(F)F
InChI
InChI=1S/C26H26F3N3O3/c1-16-14-32(15-17(2)34-16)24-12-9-20(13-30-24)31-25(33)23-6-4-5-22(18(23)3)19-7-10-21(11-8-19)35-26(27,28)29/h4-13,16-17H,14-15H2,1-3H3,(H,31,33)/t16-,17+
InChIKey
VZZJRYRQSPEMTK-CALCHBBNSA-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
LDE225 Metabolite M14,22,31,69 DM019254 N. A. Unclear - Unclear 1 [4]
LDE225 Metabolite M23 DM016750
154306145
Unclear - Unclear 1 [4]
LDE225 Metabolite M24 DM019255 N. A. Unclear - Unclear 1 [4]
LDE225 Metabolite M25 DM019256 N. A. Unclear - Unclear 1 [4]
LDE225 Metabolite M30 DM019257 N. A. Unclear - Unclear 1 [4]
LDE225 Metabolite M32 DM019258 N. A. Unclear - Unclear 1 [4]
LDE225 Metabolite M33 DM016393
89465035
Unclear - Unclear 1 [4]
LDE225 Metabolite M34 DM019259 N. A. Unclear - Unclear 1 [4]
LDE225 Metabolite M35 DM019260 N. A. Unclear - Unclear 1 [4]
LDE225 Metabolite M37 DM019261 N. A. Unclear - Unclear 1 [4]
LDE225 Metabolite M4 DM019253 N. A. Unclear - Unclear 1 [4]
LDE225 Metabolite M41 DM019262 N. A. Unclear - Unclear 1 [4]
LDE225 Metabolite M43 DM019263 N. A. Unclear - Unclear 1 [4]
LDE225 Metabolite M47e DM019264 N. A. Unclear - Unclear 1 [4]
LDE225 Metabolite M50,M51 DM019265 N. A. Unclear - Unclear 1 [4]
LDE225 Metabolite M53 DM019266 N. A. Unclear - Unclear 1 [4]
LDE225 Metabolite M56 DM019267 N. A. Unclear - Unclear 1 [4]
LDE225 Metabolite M57 DM019268 N. A. Unclear - Unclear 1 [4]
LDE225 Metabolite M70 DM019269 N. A. Unclear - Unclear 1 [4]
Sonidegib metabolite M16 DM006365
92135771
Unclear - Unclear 1 [4]
Sonidegib metabolite M48 DM006364
53228253
Unclear - Unclear 1 [4]
⏷ Show the Full List of 21  DM(s)
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR011765 LDE225 LDE225 Metabolite M4 Unclear - Unclear Unclear [4]
MR011766 LDE225 LDE225 Metabolite M14,22,31,69 Unclear - Unclear Unclear [4]
MR011767 LDE225 LDE225 Metabolite M16 Unclear - Unclear Unclear [4]
MR011768 LDE225 LDE225 Metabolite M23 Unclear - Unclear Unclear [4]
MR011769 LDE225 LDE225 Metabolite M24 Unclear - Unclear Unclear [4]
MR011770 LDE225 LDE225 Metabolite M25 Unclear - Unclear Unclear [4]
MR011771 LDE225 LDE225 Metabolite M30 Unclear - Unclear Unclear [4]
MR011772 LDE225 LDE225 Metabolite M32 Unclear - Unclear Unclear [4]
MR011773 LDE225 LDE225 Metabolite M33 Unclear - Unclear Unclear [4]
MR011774 LDE225 LDE225 Metabolite M34 Unclear - Unclear Unclear [4]
MR011775 LDE225 LDE225 Metabolite M35 Unclear - Unclear Unclear [4]
MR011776 LDE225 LDE225 Metabolite M37 Unclear - Unclear Unclear [4]
MR011777 LDE225 LDE225 Metabolite M41 Unclear - Unclear Unclear [4]
MR011778 LDE225 LDE225 Metabolite M43 Unclear - Unclear Unclear [4]
MR011779 LDE225 LDE225 Metabolite M47e Unclear - Unclear Unclear [4]
MR011780 LDE225 LDE225 Metabolite M48 Unclear - Unclear Unclear [4]
MR011781 LDE225 LDE225 Metabolite M50,M51 Unclear - Unclear Unclear [4]
MR011782 LDE225 LDE225 Metabolite M53 Unclear - Unclear Unclear [4]
MR011783 LDE225 LDE225 Metabolite M56 Unclear - Unclear Unclear [4]
MR011784 LDE225 LDE225 Metabolite M57 Unclear - Unclear Unclear [4]
MR011785 LDE225 LDE225 Metabolite M70 Unclear - Unclear Unclear [4]
⏷ Show the Full List of 21 MR(s)
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]
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: 8199).
3 A Physiologically-Based Pharmacokinetic Modeling Approach To Predict Drug-Drug Interactions of Sonidegib (LDE225) with Perpetrators of CYP3A in Cancer Patients
4 Absorption, distribution, metabolism, and excretion (ADME) of 1?C-sonidegib (LDE225) in healthy volunteers

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