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

General Information of Drug (ID: DR0854)
Drug Name
Idelalisib
Synonyms
Idelalisib; YG57I8T5M0; Zydelig; CAL 101; CAL-101; CAL-101 (Idelalisib, GS-1101); CAL101; (S)-2-(1-((9H-Purin-6-yl)amino)propyl)-5-fluoro-3-phenylquinazolin-4(3H)-one; (S)-2-(1-(9H-purin-6-ylamino)propyl)-5-fluoro-3-phenylquinazolin-4(3H)-one; 1146702-54-6; 5-FLUORO-3-PHENYL-2-[(1S)-1-(9H-PURIN-6-YLAMINO)PROPYL]-4(3H)-QUINAZOLINONE; 5-Fluoro-3-phenyl-2-((S)-1-(9H-purin-6-ylamino)-propyl)-3H-quinazolin-4-one; 870281-82-6; CHEBI:82701; CHEMBL2216870; GS-1101; UNII-YG57I8T5M0
Indication Chronic lymphocytic leukaemia [ICD11: 2A82] Approved [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 415.4 Topological Polar Surface Area 99.2
Heavy Atom Count 31 Rotatable Bond Count 5
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 7
Cross-matching ID
PubChem CID
11625818
PubChem SID
16728852 ; 78058152 ; 124360767 ; 124757878 ; 125164680 ; 135294860 ; 136023431 ; 136340110 ; 136350004 ; 136367521 ; 136368015 ; 137275917 ; 141870606 ; 144115773 ; 152258425 ; 160647261 ; 160778577 ; 162011391 ; 162038002 ; 162202617 ; 163315619 ; 163352092 ; 163642790 ; 163908064 ; 164043527 ; 164193919 ; 170497648 ; 170501514 ; 172650954 ; 172913174 ; 174531110 ; 177749172 ; 178103352 ; 184826685 ; 198954688 ; 198994003 ; 215785737 ; 223447422 ; 223471406 ; 223573729 ; 223705059 ; 224220340 ; 225144930 ; 226689936 ; 248327652 ; 249737291 ; 249814532 ; 249828711 ; 250183703 ; 250220450
ChEBI ID
CHEBI:82701
CAS Number
870281-82-6
TTD Drug ID
D0J5VR
Formula
C22H18FN7O
Canonical SMILES
CCC(C1=NC2=C(C(=CC=C2)F)C(=O)N1C3=CC=CC=C3)NC4=NC=NC5=C4NC=N5
InChI
1S/C22H18FN7O/c1-2-15(28-20-18-19(25-11-24-18)26-12-27-20)21-29-16-10-6-9-14(23)17(16)22(31)30(21)13-7-4-3-5-8-13/h3-12,15H,2H2,1H3,(H2,24,25,26,27,28)/t15-/m0/s1
InChIKey
IFSDAJWBUCMOAH-HNNXBMFYSA-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
GS-563117 DM004278 N. A. Unclear 1 [2] , [3]
Idelalisib Metabolite M2 DM004273 N. A. Unclear 1 [3]
Idelalisib Metabolite M10 DM004288 N. A. Unclear 2 [3]
Idelalisib Metabolite M11 DM004289 N. A. Unclear 2 [3]
Idelalisib Metabolite M12 DM004290 N. A. Unclear 2 [3]
Idelalisib Metabolite M13 DM004291 N. A. Unclear 2 [3]
Idelalisib Metabolite M14 DM004292 N. A. Unclear 2 [3]
Idelalisib Metabolite M19 DM004279 N. A. Unclear 2 [3]
Idelalisib Metabolite M20 DM004283 N. A. Unclear 2 [3]
Idelalisib Metabolite M4 DM004275 N. A. Unclear 2 [3]
Idelalisib Metabolite M5 DM004285 N. A. Unclear 2 [3]
Idelalisib Metabolite M6 DM004274 N. A. Unclear 2 [3]
Idelalisib Metabolite M8 DM004286 N. A. Unclear 2 [3]
Idelalisib Metabolite M9 DM004287 N. A. Unclear 2 [3]
Idelalisib Metabolite M16 DM004280 N. A. Unclear 3 [3]
Idelalisib Metabolite M17 DM004281 N. A. Unclear 3 [3]
Idelalisib Metabolite M18 DM004284 N. A. Unclear 3 [3]
Idelalisib Metabolite M3 DM004277 N. A. Unclear 3 [3]
Idelalisib Metabolite M4 DM004275 N. A. Unclear 3 [3]
Idelalisib Metabolite M7 DM004276 N. A. Unclear 3 [3]
Idelalisib Metabolite M15 DM004282 N. A. Unclear 4 [3]
Idelalisib Metabolite M17 DM004281 N. A. Unclear 4 [3]
Idelalisib Metabolite M3 DM004277 N. A. Unclear 4 [3]
Idelalisib Metabolite M7 DM004276 N. A. Unclear 4 [3]
⏷ Show the Full List of 24  DM(s)
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR012964 Idelalisib Idelalisib Metabolite M2 Unclear CYP3A4 ... [3]
MR012969 Idelalisib GS-563117 Unclear AOX1 ... [2], [3]
MR012978 Idelalisib Idelalisib Metabolite M5 Unclear Unclear [3]
MR012979 Idelalisib Idelalisib Metabolite M8 Unclear Unclear [3]
MR012980 Idelalisib Idelalisib Metabolite M9 Unclear Unclear [3]
MR012981 Idelalisib Idelalisib Metabolite M10 Unclear Unclear [3]
MR012982 Idelalisib Idelalisib Metabolite M11 Unclear Unclear [3]
MR012983 Idelalisib Idelalisib Metabolite M12 Unclear Unclear [3]
MR012984 Idelalisib Idelalisib Metabolite M13 Unclear Unclear [3]
MR012985 Idelalisib Idelalisib Metabolite M14 Unclear Unclear [3]
MR012970 GS-563117 Idelalisib Metabolite M19 Unclear CYP2C9 ... [3]
MR012974 GS-563117 Idelalisib Metabolite M20 Unclear CYP3A4 ... [3]
MR012965 Idelalisib Metabolite M2 Idelalisib Metabolite M6 Unclear Unclear [3]
MR012977 Idelalisib Metabolite M2 Idelalisib Metabolite M4 Unclear Unclear [3]
MR012971 Idelalisib Metabolite M19 Idelalisib Metabolite M16 Unclear Unclear [3]
MR012976 Idelalisib Metabolite M19 Idelalisib Metabolite M17 Unclear Unclear [3]
MR012975 Idelalisib Metabolite M20 Idelalisib Metabolite M18 Unclear Unclear [3]
MR012966 Idelalisib Metabolite M6 Idelalisib Metabolite M4 Unclear Unclear [3]
MR012972 Idelalisib Metabolite M16 Idelalisib Metabolite M17 Unclear Unclear [3]
MR012973 Idelalisib Metabolite M16 Idelalisib Metabolite M15 Unclear Unclear [3]
MR012967 Idelalisib Metabolite M4 Idelalisib Metabolite M7 Unclear Unclear [3]
MR012968 Idelalisib Metabolite M4 Idelalisib Metabolite M3 Unclear Unclear [3]
⏷ Show the Full List of 22 MR(s)
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Aldehyde oxidase (AOX1) DME0052 Homo sapiens
AOXA_HUMAN
1.2.3.1
[2] , [3]
Cytochrome P450 1A2 (CYP1A2) DME0003 Homo sapiens
CP1A2_HUMAN
1.14.14.1
[3]
Cytochrome P450 2C9 (CYP2C9) DME0019 Homo sapiens
CP2C9_HUMAN
1.14.14.1
[3]
Cytochrome P450 2D6 (CYP2D6) DME0009 Homo sapiens
CP2D6_HUMAN
1.14.14.1
[3]
Cytochrome P450 3A (CYP3A) DMEN065 . Not Available Not Available [2] , [3]
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[4]
Mephenytoin 4-hydroxylase (CYP2C19) DME0021 Homo sapiens
CP2CJ_HUMAN
1.14.14.1
[3]
⏷ Show the Full List of 7  DME(s)
References
1 Idelalisib was approved by FDA. The 2020 official website of the U.S. Food and Drug Administration.
2 Clinical drug interaction profile of idelalisib in healthy subjects
3 Identification of Novel Pathways in Idelalisib Metabolism and Bioactivation
4 FDA label of Idelalisib. The 2020 official website of the U.S. Food and Drug Administration.

If you find any error in data or bug in web service, please kindly report it to Dr. Yin and Dr. Li.