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

General Information of Drug (ID: DR3235)
Drug Name
NITD609
Synonyms
Cipargamin; 1193314-23-6; NITD-609; NITD 609; UNII-Z7Q4FWA04P; (1'R,3'S)-5,7'-Dichloro-6'-fluoro-3'-methyl-2',3',4',9'-tetrahydrospiro[indoline-3,1'-pyrido[3,4-b]indol]-2-one; Z7Q4FWA04P; CHEMBL1082723; Spiro[3H-indole-3,1'-[1H]pyrido[3,4-b]indol]-2(1H)-one, 5,7'-dichloro-6'-fluoro-2',3',4',9'-tetrahydro-3'-methyl-, (1'R,3'S)-; Cipargamin [INN]; 1252008-89-1; GTPL9721; SCHEMBL1306342; DTXSID70152424; MolPort-039-337-269; ZINC49037032; BDBM50318666; AKOS027253851; SB16518; DB12306; CS-7486; NCGC00263785-01
Indication Malaria [ICD11: 1F40-1F45] Phase 2 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 390.2 Topological Polar Surface Area 56.9
Heavy Atom Count 26 Rotatable Bond Count 0
Hydrogen Bond Donor Count 3 Hydrogen Bond Acceptor Count 3
Cross-matching ID
PubChem CID
44469321
CAS Number
1193314-23-6
TTD Drug ID
D0LI1C
Formula
C19H14Cl2FN3O
Canonical SMILES
C[C@H]1CC2=C([C@]3(N1)C4=C(C=CC(=C4)Cl)NC3=O)NC5=CC(=C(C=C25)F)Cl
InChI
InChI=1S/C19H14Cl2FN3O/c1-8-4-11-10-6-14(22)13(21)7-16(10)23-17(11)19(25-8)12-5-9(20)2-3-15(12)24-18(19)26/h2-3,5-8,23,25H,4H2,1H3,(H,24,26)/t8-,19+/m0/s1
InChIKey
CKLPLPZSUQEDRT-WPCRTTGESA-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
NITD609 Metabolite M20.8 DM019290 N. A. Unclear 1 [2]
NITD609 Metabolite M23.5B DM019289 N. A. Unclear 1 [2]
NITD609 Metabolite M29.8/M34 DM019291 N. A. Unclear 1 [2]
NITD609 Metabolite M37 DM019281 N. A. Unclear 1 [2]
NITD609 Metabolite M40 DM019285 N. A. Unclear 1 [2]
NITD609 Metabolite M14,M24,M32 DM019282 N. A. Unclear 2 [2]
NITD609 Metabolite M18 DM016781
155526394
Unclear 2 [2]
NITD609 Metabolite M48 DM019286 N. A. Unclear 2 [2]
NITD609 Metabolite M21.8,M23.5A DM019284 N. A. Unclear 3 [2]
NITD609 Metabolite M23 DM016784
155567886
Unclear 3 [2]
NITD609 Metabolite M35 DM019288 N. A. Unclear 3 [2]
NITD609 Metabolite M35.8 DM019287 N. A. Unclear 3 [2]
NITD609 Metabolite M16 DM019283 N. A. Unclear 4 [2]
NITD609 Metabolite M21.8,M23.5A DM019284 N. A. Unclear 4 [2]
⏷ 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
MR013610 NITD609 NITD609 Metabolite M37 Unclear CYP3A4 [2]
MR013617 NITD609 NITD609 Metabolite M40 Unclear CYP3A4 [2]
MR013622 NITD609 NITD609 Metabolite M23.5B Unclear Unclear [2]
MR013623 NITD609 NITD609 Metabolite M20.8 Unclear Unclear [2]
MR013624 NITD609 NITD609 Metabolite M29.8/M34 Unclear Unclear [2]
MR013611 NITD609 Metabolite M37 NITD609 Metabolite M18 Unclear CYP3A4 [2]
MR013612 NITD609 Metabolite M37 NITD609 Metabolite M14,M24,M32 Unclear Unclear [2]
MR013618 NITD609 Metabolite M40 NITD609 Metabolite M48 Unclear CYP3A4 [2]
MR013619 NITD609 Metabolite M40 NITD609 Metabolite M14,M24,M32 Unclear Unclear [2]
MR013616 NITD609 Metabolite M14,M24,M32 NITD609 Metabolite M21.8,M23.5A Unclear Unclear [2]
MR013613 NITD609 Metabolite M18 NITD609 Metabolite M23 Unclear CYP1A2 [2]
MR013620 NITD609 Metabolite M48 NITD609 Metabolite M35.8 Unclear Unclear [2]
MR013621 NITD609 Metabolite M48 NITD609 Metabolite M35 Unclear Unclear [2]
MR013614 NITD609 Metabolite M23 NITD609 Metabolite M16 Unclear Unclear [2]
MR013615 NITD609 Metabolite M23 NITD609 Metabolite M21.8,M23.5A Unclear Unclear [2]
⏷ Show the Full List of 15 MR(s)
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 1A2 (CYP1A2) DME0003 Homo sapiens
CP1A2_HUMAN
1.14.14.1
[2]
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[2]
References
1 ClinicalTrials.gov (NCT01836458) A Study to Find the Minimum Inhibitory Concentration of KAE609 in Adult Male Patients With P. Falciparum Monoinfection. U.S. National Institutes of Health.
2 KAE609 (Cipargamin), a New Spiroindolone Agent for the Treatment of Malaria: Evaluation of the Absorption, Distribution, Metabolism, and Excretion of a Single Oral 300-mg Dose of [14C]KAE609 in Healthy Male Subjects

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