Details of the Drug

General Information of Drug (ID: DMBQ8CA)

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
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 457.4
Logarithm of the Partition Coefficient (xlogp) -0.5
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 6
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C20H23N7O6
IUPAC Name
(2S)-2-[[4-(3-amino-1-oxo-2,5,6,6a,7,9-hexahydroimidazo[1,5-f]pteridin-8-yl)benzoyl]amino]pentanedioic acid
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
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
Cross-matching ID
PubChem CID
135400185
ChEBI ID
CHEMBL9139
CAS Number
3432-99-3
UNII
0SXY5ET48B
DrugBank ID
DB17113
INTEDE ID
DR0017
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Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Methylenetetrahydrofolate reductase (MTHFR) DEOXTPZ MTHR_HUMAN Substrate [1]
Methylenetetrahydrofolate reductase (metF) DEH3KAT A3CL12_STRSV Substrate [2]
Methylenetetrahydrofolate dehydrogenase (folD) DEL4UKY A0A2S4GHV2_9FIRM Substrate [3], [4]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Methylenetetrahydrofolate reductase gene polymorphisms: genomic predictors of clinical response to fluoropyrimidine-based chemotherapy? Cancer Chemother Pharmacol. 2006 Jun;57(6):835-40.
2 Functional profiles of coronal and dentin caries in children. J Oral Microbiol. 2018 Jul 16;10(1):1495976.
3 Purification and characterization of NADP(+)-dependent 5,10-methylenetetrahydrofolate dehydrogenase from Peptostreptococcus productus marburg. J Bacteriol. 1991 Feb;173(4):1414-9.
4 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.