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

General Information of Drug (ID: DR0017)
Drug Name
ISO-901
Synonyms
FOLITIXORIN; Modufolin; Tetrahydromethylenefolate; 3432-99-3; 5,10-Methylene-tetrahydrofolate; 5,10-Methylenetetrahydrofolic acid; 5,10-methylenetetrahydrofolate; CH2H4folate; CHEBI:20502; L-Glutamic acid,N-[4-(3-amino-1,2,5,6,6a,7-hexahydro-1-oxoimidazo[1,5-f]pteridin-8(9H)-yl)benzoyl]-; MTHF; N-(4-(3-Amino-1,2,5,6,6a,7-hexahydro-1-oxoimidazo(1,5-f)pteridin-8(9H)-yl)benzoyl)-L-glutamic acid; N-{4-[3-amino-1-oxo-1,2,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9H)-yl]benzoyl}-L-glutamic acid
Indication Rheumatoid arthritis [ICD11: FA20] Phase 1 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 457.4 Topological Polar Surface Area 190
Heavy Atom Count 33 Rotatable Bond Count 7
Hydrogen Bond Donor Count 6 Hydrogen Bond Acceptor Count 10
Cross-matching ID
PubChem CID
135400185
ChEBI ID
CHEBI:9139
CAS Number
3432-99-3
Formula
C20H23N7O6
Canonical SMILES
C1C2CN(CN2C3=C(N1)N=C(NC3=O)N)C4=CC=C(C=C4)C(=O)NC(CCC(=O)O)C(=O)O
InChI
1S/C20H23N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,12-13H,5-9H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/t12?,13-/m0/s1
InChIKey
QYNUQALWYRSVHF-ABLWVSNPSA-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
10-formyl-tetrahydrofolate DM003479
135450591
Oxidation - Oxidationn 1 [6]
NADPH DM003480
5884
Oxidation - Oxidationn 2 [6]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR003931 ISO-901 10-formyl-tetrahydrofolate Oxidation - Oxidationn folD [6]
MR003932 10-formyl-tetrahydrofolate NADPH Oxidation - Oxidationn Unclear [6]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Methylenetetrahydrofolate dehydrogenase (folD) DME1333 Blautia producta
A0A2S4GHV2_9FIRM
1.5.1.5
[2] , [3]
Methylenetetrahydrofolate reductase (metF) DME1957 Streptococcus sanguinis
A3CL12_STRSV
1.5.1.20
[4]
Methylenetetrahydrofolate reductase (MTHFR) DME0083 Homo sapiens
MTHR_HUMAN
1.5.1.20
[5]
Experimental Enzyme Kinetic Data of This Drug
DME Name DME Info Kinetic Data Uniprot ID REF
Methylenetetrahydrofolate dehydrogenase (folD) DME1333 Km = 27000 microM
A0A2S4GHV2_9FIRM
[2] , [3]
References
1 ClinicalTrials.gov (NCT00663481) A Clinical Trial of CoFactor Formulations and Leucovorin Administered Intravenously in Healthy, Adult Subjects..
2 Purification and characterization of NADP(+)-dependent 5,10-methylenetetrahydrofolate dehydrogenase from Peptostreptococcus productus marburg. J Bacteriol. 1991 Feb;173(4):1414-9.
3 Characterization of NAD-dependent 3 alpha- and 3 beta-hydroxysteroid dehydrogenase and of NADP-dependent 7 beta-hydroxysteroid dehydrogenase from Peptostreptococcus productus. Biochim Biophys Acta. 1989 Aug 8;1004(2):230-8.
4 Functional profiles of coronal and dentin caries in children. J Oral Microbiol. 2018 Jul 16;10(1):1495976.
5 Methylenetetrahydrofolate reductase gene polymorphisms: genomic predictors of clinical response to fluoropyrimidine-based chemotherapy? Cancer Chemother Pharmacol. 2006 Jun;57(6):835-40.
6 Quantitative flux analysis reveals folate-dependent NADPH production

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