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

General Information of Drug (ID: DR3358)
Drug Name
Leniolisib
Synonyms
1354690-24-6; Leniolisib free base; UNII-L22772Z9CP; (S)-1-(3-((6-(6-methoxy-5-(trifluoromethyl)pyridin-3-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl)amino)pyrrolidin-1-yl)propan-1-one; L22772Z9CP; 1354690-24-6 (free base); leniolisib(CDZ 173); CDZ173; CDZ-173; 1-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)pyridin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]propan-1-one; Leniolisib [INN]; Leniolisib (CDZ173); Leniolisib; CDZ173; Leniolisib (USAN/INN); CDZ173-NX; SCHEMBL323054; GTPL9424; CHEMBL3643413; BDBM118299; EX-A2854; MFCD30470232; s8752; ZB1510; CS-7524; DC22326; SB18839; Example 67 [WO2012004299]; 1-{(S)-3-[6-(6-methoxy-5-trifluoromethyl-pyridin-3-yl)-5,6,7,8-tetrahydro-pyrido[4,3-d]pyrimidin-4-y; 1-{(S)-3-[6-(6-methoxy-5-trifluoromethyl-pyridin-3-yl)-5,6,7,8-tetrahydro-pyrido[4,3-d]pyrimidin-4-ylamino]-pyrrolidin-1-yl}-propan-1-one; AS-56217; HY-17635; A16796; D11158; US8653092, 67; Q27282602; 1-Propanone, 1-((3S)-3-((5,6,7,8-tetrahydro-6-(6-methoxy-5-(trifluoromethyl)-3-pyridinyl)pyrido(4,3-d)pyrimidin-4-yl)amino)-1-pyrrolidinyl)-; 9NQ
Indication Sjogren syndrome [ICD11: 4A43] Phase 2 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 450.5 Topological Polar Surface Area 83.5
Heavy Atom Count 32 Rotatable Bond Count 5
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 10
Cross-matching ID
PubChem CID
57495353
CAS Number
1354690-24-6
TTD Drug ID
DGO2C1
Formula
C21H25F3N6O2
Canonical SMILES
CCC(=O)N1CC[C@@H](C1)NC2=NC=NC3=C2CN(CC3)C4=CC(=C(N=C4)OC)C(F)(F)F
InChI
InChI=1S/C21H25F3N6O2/c1-3-18(31)30-6-4-13(10-30)28-19-15-11-29(7-5-17(15)26-12-27-19)14-8-16(21(22,23)24)20(32-2)25-9-14/h8-9,12-13H,3-7,10-11H2,1-2H3,(H,26,27,28)/t13-/m0/s1
InChIKey
MWKYMZXCGYXLPL-ZDUSSCGKSA-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
Leniolisib Metabolite M1 DM018444 N. A. Unclear - Unclear 1 [3]
Leniolisib Metabolite M10 DM018456 N. A. Unclear - Unclear 1 [3]
Leniolisib Metabolite M43 DM016255
67208487
Unclear - Unclear 1 [3]
Leniolisib Metabolite M6 DM018448 N. A. Unclear - Unclear 1 [3]
Leniolisib Metabolite M9 DM018455 N. A. Unclear - Unclear 1 [3]
Leniolisib Metabolite M14 DM018445 N. A. Unclear - Unclear 2 [3]
Leniolisib Metabolite M3 DM018449 N. A. Unclear - Unclear 2 [3]
Leniolisib Metabolite M4 DM018450 N. A. Unclear - Unclear 2 [3]
Leniolisib Metabolite M48 DM018451 N. A. Unclear - Unclear 2 [3]
Leniolisib Metabolite M52 DM018453 N. A. Unclear - Unclear 2 [3]
Leniolisib Metabolite M55 DM018452 N. A. Unclear - Unclear 2 [3]
Leniolisib Metabolite M56 DM018454 N. A. Unclear - Unclear 2 [3]
Leniolisib Metabolite M18 DM018446 N. A. Unclear - Unclear 3 [3]
Leniolisib Metabolite M34 DM018447 N. A. Unclear - Unclear 3 [3]
⏷ Show the Full List of 14  DM(s)
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR010460 Leniolisib Leniolisib Metabolite M1 Unclear - Unclear Unclear [3]
MR010464 Leniolisib Leniolisib Metabolite M6 Unclear - Unclear Unclear [3]
MR010474 Leniolisib Leniolisib Metabolite M43 Unclear - Unclear Unclear [3]
MR010476 Leniolisib Leniolisib Metabolite M9 Unclear - Unclear Unclear [3]
MR010477 Leniolisib Leniolisib Metabolite M10 Unclear - Unclear Unclear [3]
MR010461 Leniolisib Metabolite M1 Leniolisib Metabolite M14 Unclear - Unclear Unclear [3]
MR010470 Leniolisib Metabolite M1 Leniolisib Metabolite M48 Unclear - Unclear Unclear [3]
MR010475 Leniolisib Metabolite M43 Leniolisib Metabolite M48 Unclear - Unclear Unclear [3]
MR010465 Leniolisib Metabolite M6 Leniolisib Metabolite M14 Unclear - Unclear Unclear [3]
MR010466 Leniolisib Metabolite M6 Leniolisib Metabolite M3 Unclear - Unclear Unclear [3]
MR010468 Leniolisib Metabolite M6 Leniolisib Metabolite M4 Unclear - Unclear Unclear [3]
MR010471 Leniolisib Metabolite M6 Leniolisib Metabolite M55 Unclear - Unclear Unclear [3]
MR010472 Leniolisib Metabolite M6 Leniolisib Metabolite M52 Unclear - Unclear Unclear [3]
MR010473 Leniolisib Metabolite M6 Leniolisib Metabolite M56 Unclear - Unclear Unclear [3]
MR010462 Leniolisib Metabolite M14 Leniolisib Metabolite M18 Unclear - Unclear Unclear [3]
MR010463 Leniolisib Metabolite M14 Leniolisib Metabolite M34 Unclear - Unclear Unclear [3]
MR010467 Leniolisib Metabolite M3 Leniolisib Metabolite M34 Unclear - Unclear Unclear [3]
MR010469 Leniolisib Metabolite M4 Leniolisib Metabolite M18 Unclear - Unclear Unclear [3]
⏷ Show the Full List of 18 MR(s)
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 1A1 (CYP1A1) DME0006 Homo sapiens
CP1A1_HUMAN
1.14.14.1
[2]
Cytochrome P450 1A2 (CYP1A2) DME0003 Homo sapiens
CP1A2_HUMAN
1.14.14.1
[2]
Cytochrome P450 2D6 (CYP2D6) DME0009 Homo sapiens
CP2D6_HUMAN
1.14.14.1
[2]
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[2]
Cytochrome P450 3A5 (CYP3A5) DME0012 Homo sapiens
CP3A5_HUMAN
1.14.14.1
[2]
References
1 ClinicalTrials.gov (NCT02775916) Safety, Pharmacokinetics, and Preliminary Efficacy Study of CDZ173 in Patients With Primary Sjogren's Syndrome. U.S. National Institutes of Health.
2 CYP3A but not P-gp plays a relevant role in the in vivo intestinal and hepatic clearance of the delta-specific phosphoinositide-3 kinase inhibitor leniolisib
3 (19)F-NMR-based determination of the absorption, metabolism and excretion of the oral phosphatidylinositol-3-kinase (PI3K) delta inhibitor leniolisib (CDZ173) in healthy volunteers

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