NAV

Modufolin

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Modufolin
DrugBank Accession Number
DB12676
Background

Modufolin is under investigation for the treatment of Osteosarcoma.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 457.4399
Monoisotopic: 457.170981503
Chemical Formula
C20H23N7O6
Synonyms
  • (6R,S)5,10-methylene-tetrahydrofolic acid
  • (6R)-5,10-METHYLENETETRAHYDROFOLATE
  • 6R-MTHF
  • D-N5,N10-METHYLENE-L-TETRAHYDROFOLIC ACID
External IDs
  • ISO-901
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Not Available
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as tetrahydrofolic acids. These are heterocyclic compounds based on the 5,6,7,8-tetrahydropteroic acid skeleton conjugated with at least one L-glutamic acid unit.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Pteridines and derivatives
Sub Class
Pterins and derivatives
Direct Parent
Tetrahydrofolic acids
Alternative Parents
Glutamic acid and derivatives / Hippuric acids / N-acyl-alpha amino acids / Phenylimidazolidines / Imidazopyrazines / Aniline and substituted anilines / Benzoyl derivatives / Dialkylarylamines / Pyrimidones / Aminopyrimidines and derivatives
show 13 more
Substituents
Alpha-amino acid or derivatives / Amine / Amino acid / Amino acid or derivatives / Aminopyrimidine / Aniline or substituted anilines / Aromatic heteropolycyclic compound / Azacycle / Benzamide / Benzenoid
show 33 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
5,10-methylenetetrahydrofolic acid (CHEBI:1989)
Affected organisms
Not Available

Chemical Identifiers

UNII
Z8R4A37V9Q
CAS number
31690-11-6
InChI Key
QYNUQALWYRSVHF-OLZOCXBDSA-N
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+/m1/s1
IUPAC Name
(2S)-2-({4-[(6aR)-3-amino-1-oxo-1H,2H,5H,6H,6aH,7H,8H,9H-imidazo[1,5-f]pteridin-8-yl]phenyl}formamido)pentanedioic acid
SMILES
[H][C@@]12CN(CN1C1=C(NC2)N=C(N)NC1=O)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O

References

General References
Not Available
PubChem Compound
445117
PubChem Substance
347828880
ChemSpider
392851
ChEBI
1989
ChEMBL
CHEMBL1234270
ZINC
ZINC000004228243
PDBe Ligand
MEF
Wikipedia
5,10-Methylenetetrahydrofolate
PDB Entries
1dnp / 2ijg / 2j4d / 2vtb / 3bgx / 4gt9 / 4gte / 4gtf / 4u63 / 6kii

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedOtherPhase I Study in Healthy Volunteers to Evaluate ECG Effect1
1, 2CompletedTreatmentColon Neoplasm1
1, 2CompletedTreatmentColorectal Neoplasms1
1, 2CompletedTreatmentOsteosarcoma1
1, 2CompletedTreatmentRectal Cancer1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.823 mg/mLALOGPS
logP-0.94ALOGPS
logP-0.42Chemaxon
logS-2.8ALOGPS
pKa (Strongest Acidic)3.24Chemaxon
pKa (Strongest Basic)0.69Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count11Chemaxon
Hydrogen Donor Count6Chemaxon
Polar Surface Area189.69 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity123.96 m3·mol-1Chemaxon
Polarizability46.29 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0009300000-03134958dd106220d47a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4r-0002900000-bad40df04c916c7ebdbf
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ue9-0902200000-d5863ab293079ef0e8a3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0109100000-30bbe69a26761c42f4a5
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01q9-0559100000-7c90b6c24e4bca2cd3ab
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-2819300000-13571bce598a9c7796fc
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-237.5489878
predicted
DarkChem Lite v0.1.0
[M-H]-202.01309
predicted
DeepCCS 1.0 (2019)
[M+H]+237.5598878
predicted
DarkChem Lite v0.1.0
[M+H]+204.40865
predicted
DeepCCS 1.0 (2019)
[M+Na]+237.2429878
predicted
DarkChem Lite v0.1.0
[M+Na]+210.81268
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 23:34 / Updated at July 18, 2023 22:57