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

General Information of Drug (ID: DR1816)
Drug Name
LY-2940680
Synonyms
Taladegib; LY 2940680; LY-2940680; LY2940680; QY8BWX1LJ5; Taladegib (LY2940680); 1258861-20-9; 4-Fluoro-N-methyl-N-(1-(4-(1-methyl-1H-pyrazol-5-yl)phthalazin-1-yl)piperidin-4-yl)-2-(trifluoromethyl)benzamide; 4-fluoro-N-methyl-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-2-(trifluoromethyl)benzamide; Benzamide, 4-fluoro-N-methyl-N-(1-(4-(1-methyl-1H-pyrazol-5-yl)-1-phthalazinyl)-4-piperidinyl)-2-(trifluoromethyl)-; UNII-QY8BWX1LJ5
Indication Breast cancer [ICD11: 2C60] Phase 1/2 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 512.5 Topological Polar Surface Area 67.2
Heavy Atom Count 37 Rotatable Bond Count 4
Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 9
Cross-matching ID
PubChem CID
49848070
PubChem SID
104176324 ; 121139787 ; 136340242 ; 136348732 ; 136367587 ; 137276014 ; 141374772 ; 144116170 ; 152258481 ; 160647316 ; 162011773 ; 162038053 ; 162163233 ; 162202792 ; 163831677 ; 174494770 ; 174527001 ; 185990483 ; 189622858 ; 196408582 ; 198968197 ; 223391308 ; 223705123 ; 224461079 ; 228265210 ; 245597767 ; 251910779 ; 252110150 ; 252160815
CAS Number
1258861-20-9
TTD Drug ID
D0W0SL
Formula
C26H24F4N6O
Canonical SMILES
CN1C(=CC=N1)C2=NN=C(C3=CC=CC=C32)N4CCC(CC4)N(C)C(=O)C5=C(C=C(C=C5)F)C(F)(F)F
InChI
1S/C26H24F4N6O/c1-34(25(37)20-8-7-16(27)15-21(20)26(28,29)30)17-10-13-36(14-11-17)24-19-6-4-3-5-18(19)23(32-33-24)22-9-12-31-35(22)2/h3-9,12,15,17H,10-11,13-14H2,1-2H3
InChIKey
SZBGQDXLNMELTB-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
Unclear DM009999 N. A. Unclear 1 [3] , [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR006140 LY-2940680 Unclear Unclear CYP3A4 [3], [2]
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
[2]
References
1 ClinicalTrials.gov (NCT01722292) A Study of LY2940680 in Small Cell Lung Cancer.
2 Phase I study of LY2940680, a Smo antagonist, in patients with advanced cancer including treatment-naive and previously treated basal cell carcinoma. Clin Cancer Res. 2018 May 1;24(9):2082-2091.
3 Design, synthesis, and biological evaluation of optimized phthalazine derivatives as hedgehog signaling pathway inhibitors

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