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

General Information of Drug (ID: DR3170)
Drug Name
X-396
Synonyms ALK inhibitors (cancer); X-276; X-353; X-376; ALK inhibitors (cancer), Xcovery; Anaplastic lymphoma kinase inhibitors (cancer), Xcovery
Indication Advanced solid tumour [ICD11: 2A00-2F9Z] Phase 1/2 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 547.4 Topological Polar Surface Area 114
Heavy Atom Count 37 Rotatable Bond Count 6
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 8
Cross-matching ID
PubChem CID
56960447
CAS Number
1365267-27-1
TTD Drug ID
D0L9PA
Formula
C25H25Cl2FN6O3
Canonical SMILES
C[C@H](C1=C(C=CC(=C1Cl)F)Cl)OC2=CC(=NN=C2N)C(=O)NC3=CC=C(C=C3)C(=O)N4CCN(CC4)C
InChI
InChI=1S/C25H25Cl2FN6O3/c1-14(21-17(26)7-8-18(28)22(21)27)37-20-13-19(31-32-23(20)29)24(35)30-16-5-3-15(4-6-16)25(36)34-11-9-33(2)10-12-34/h3-8,13-14H,9-12H2,1-2H3,(H2,29,32)(H,30,35)/t14-/m1/s1
InChIKey
ONPGOSVDVDPBCY-CQSZACIVSA-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
X-396 M346 DM019587 N. A. Hydrolysis - Hydrolysis 1 [2]
X-396 M371 DM019581 N. A. Oxidation - O-dealkylation 1 [2]
X-396 M465 DM019579 N. A. Hydrolysis - Hydrolysis 1 [2]
X-396 M521 DM019585 N. A. Oxidation - N,N-depropylation 1 [2]
X-396 M577a/b DM019584 N. A. Oxidation - Mono-oxidation 1 [2]
X-396 M577c/M577 DM019574 N. A. Oxidation - Mono-oxidation 1 [2]
X-396 M577d DM019583 N. A. Unclear - Unclear 1 [2]
X-396 M737 DM019586 N. A. Hydrolysis - Hydrolysis 1 [2]
X-396 M387 DM019582 N. A. Unclear - Unclear 2 [2]
X-396 M575 DM019575 N. A. Unclear - Unclear 2 [2]
X-396 M593a/b DM019577 N. A. Unclear - Unclear 2 [2]
X-396 M641 DM019580 N. A. Unclear - Unclear 2 [2]
X-396 M753 DM019578 N. A. Unclear - Unclear 2 [2]
X-396 M591a/b/c DM019576 N. A. Unclear - Unclear 3 [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
MR012232 X-396 X-396 M577c/M577 Oxidation - Mono-oxidation Unclear [2]
MR012238 X-396 X-396 M465 Hydrolysis - Hydrolysis Unclear [2]
MR012240 X-396 X-396 M371 Oxidation - O-dealkylation Unclear [2]
MR012242 X-396 X-396 M577d Unclear - Unclear Unclear [2]
MR012243 X-396 X-396 M577a/b Oxidation - Mono-oxidation Unclear [2]
MR012244 X-396 X-396 M521 Oxidation - N,N-depropylation Unclear [2]
MR012245 X-396 X-396 M737 Hydrolysis - Hydrolysis Unclear [2]
MR012246 X-396 X-396 M346 Hydrolysis - Hydrolysis Unclear [2]
MR012241 X-396 M371 X-396 M387 Unclear - Unclear Unclear [2]
MR012239 X-396 M465 X-396 M641 Unclear - Unclear Unclear [2]
MR012233 X-396 M577c/M577 X-396 M575 Unclear - Unclear Unclear [2]
MR012235 X-396 M577c/M577 X-396 M593a/b Unclear - Unclear Unclear [2]
MR012237 X-396 M577c/M577 X-396 M753 Unclear - Unclear Unclear [2]
MR012234 X-396 M575 X-396 M591a/b/c Unclear - Unclear Unclear [2]
MR012236 X-396 M593a/b X-396 M591a/b/c Unclear - 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 3A (CYP3A) DMEN065 . Not Available Not Available [2]
References
1 ClinicalTrials.gov (NCT01625234) Phase 1/2 Study of X-396, an Oral ALK Inhibitor, in Patients With ALK-positive Non-Small Cell Lung Cancer. U.S. National Institutes of Health.
2 Mass balance, metabolic disposition, and pharmacokinetics of [(14)C]ensartinib, a novel potent anaplastic lymphoma kinase (ALK) inhibitor, in healthy subjects following oral administration

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