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

General Information of Drug (ID: DR4169)
Drug Name
AST-1306
Synonyms Allitinib; Allitinib tosylate
Indication Solid tumour/cancer [ICD11: 2A00-2F9Z] Phase 1 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 448.9 Topological Polar Surface Area 76.1
Heavy Atom Count 32 Rotatable Bond Count 7
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 6
Cross-matching ID
PubChem CID
24739943
ChEBI ID
CHEBI:91467
CAS Number
897383-62-9
TTD Drug ID
D04OLK
Formula
C24H18ClFN4O2
Canonical SMILES
C=CC(=O)NC1=CC2=C(C=C1)N=CN=C2NC3=CC(=C(C=C3)OCC4=CC(=CC=C4)F)Cl
InChI
InChI=1S/C24H18ClFN4O2/c1-2-23(31)29-17-6-8-21-19(11-17)24(28-14-27-21)30-18-7-9-22(20(25)12-18)32-13-15-4-3-5-16(26)10-15/h2-12,14H,1,13H2,(H,29,31)(H,27,28,30)
InChIKey
MVZGYPSXNDCANY-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
17-DMAG M1 DM015623
10153393
Unclear - Unclear 1 [2]
Allitinib M1 DM016148
53354142
Oxidation - O-dealkylation 1 [2]
Allitinib M10 DM016809
156028094
Unclear - Unclear 1 [2]
Allitinib M2 DM016833
156596729
Unclear - Unclear 1 [2]
Allitinib M6 DM016156
53630477
Unclear - Unclear 1 [2]
Allitinib M16 DM016752
154572879
Unclear - Unclear 2 [2]
Allitinib M3 DM016831
156596580
Oxidation - Hydroxylation 2 [2]
Allitinib M4 DM016755
154584941
Unclear - Unclear 2 [2]
Allitinib M5 DM016821
156596397
Oxidation - O-dealkylation 2 [2]
Allitinib M5 DM016821
156596397
Unclear - Unclear 2 [2]
Allitinib M7-1 DM016698
141287277
Oxidation - Hydroxylation 2 [2]
Allitinib M9 DM016799
155929095
Unclear - Unclear 2 [2]
Allitinib M12 DM016801
155929104
Unclear - Unclear 3 [2]
Allitinib M15-1 DM016842
156613738
Conjugation - Glucuronidation 3 [2]
Allitinib M8 DM016830
156596574
Conjugation - Sulfation 3 [2]
⏷ Show the Full List of 15  DM(s)
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR009785 AST-1306 Allitinib M1 Oxidation - O-dealkylation CYP3A4 ... [2]
MR009792 AST-1306 Allitinib M6 Unclear - Unclear Unclear [2]
MR009795 AST-1306 Allitinib M14 Unclear - Unclear Unclear [2]
MR009797 AST-1306 Allitinib M10 Unclear - Unclear CYP1A2 ... [2]
MR009799 AST-1306 Allitinib M2 Unclear - Unclear Unclear [2]
MR009786 Allitinib M1 Allitinib M3 Oxidation - Hydroxylation Unclear [2]
MR009788 Allitinib M1 Allitinib M9 Unclear - Unclear Unclear [2]
MR009790 Allitinib M1 Allitinib M4 Unclear - Unclear Unclear [2]
MR009791 Allitinib M1 Allitinib M5 Unclear - Unclear Unclear [2]
MR009798 Allitinib M10 Allitinib M5 Oxidation - O-dealkylation Unclear [2]
MR009796 Allitinib M14 Allitinib M16 Unclear - Unclear Unclear [2]
MR009793 Allitinib M6 Allitinib M7-1 Oxidation - Hydroxylation Unclear [2]
MR009787 Allitinib M3 Allitinib M8 Conjugation - Sulfation Unclear [2]
MR009794 Allitinib M7-1 Allitinib M15-1 Conjugation - Glucuronidation Unclear [2]
MR009789 Allitinib M9 Allitinib M12 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 1A2 (CYP1A2) DME0003 Homo sapiens
CP1A2_HUMAN
1.14.14.1
[2]
Cytochrome P450 2C8 (CYP2C8) DME0018 Homo sapiens
CP2C8_HUMAN
1.14.14.1
[2]
Cytochrome P450 2D6 (CYP2D6) DME0009 Homo sapiens
CP2D6_HUMAN
1.14.14.1
[2]
Cytochrome P450 2E1 (CYP2E1) DME0013 Homo sapiens
CP2E1_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]
Mephenytoin 4-hydroxylase (CYP2C19) DME0021 Homo sapiens
CP2CJ_HUMAN
1.14.14.1
[2]
⏷ Show the Full List of 7  DME(s)
References
1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800032292)
2 Metabolism and pharmacokinetics of allitinib in cancer patients: the roles of cytochrome P450s and epoxide hydrolase in its biotransformation

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