Modufolin

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

Identification

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Name
Modufolin
Accession Number
DB12676
Type
Small Molecule
Groups
Investigational
Description

Modufolin is under investigation for the treatment of Osteosarcoma.

Structure
Thumb
Synonyms
  • 6R-MTHF
External IDs
ISO-901
Categories
Not Available
UNII
Z8R4A37V9Q
CAS number
31690-11-6
Weight
Average: 457.4399
Monoisotopic: 457.170981503
Chemical Formula
C20H23N7O6
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-imidazolidino[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

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
445117
PubChem Substance
347828880
ChemSpider
392851
ChEBI
1989
HET
MEF
Wikipedia
5,10-Methylenetetrahydrofolate
PDB Entries
1dnp / 2ijg / 2j4d / 2vtb / 3bgx / 4gt9 / 4gte / 4gtf / 4u63

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedOtherPhase I Study in Healthy Volunteers to Evaluate ECG Effect1
1, 2CompletedTreatmentColonic Neoplasms1
1, 2CompletedTreatmentRectal Carcinoma1
1, 2CompletedTreatmentSarcoma, Osteogenic1
1, 2RecruitingTreatmentNeoplasms, Colorectal1

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-2ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)2.93ChemAxon
pKa (Strongest Basic)4.6ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area189.69 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity123.96 m3·mol-1ChemAxon
Polarizability45.76 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/MSsplash10-0006-0002900000-a88382f350a14348376c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0329500000-4f7c559817bf6df5a24d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-02w9-1493000000-143061365aaedaec549c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0001900000-be062f23f73faa80d72b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-06ri-1325900000-6420a9d99896c4388b81
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9543000000-544604a154db7e208558

Taxonomy

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
Tetrahydrofolic acid / Glutamic acid or derivatives / N-acyl-alpha amino acid or derivatives / N-acyl-alpha-amino acid / Hippuric acid / Hippuric acid or derivatives / Phenylimidazolidine / Alpha-amino acid or derivatives / Benzamide / Benzoic acid or derivatives
show 33 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
5,10-methylenetetrahydrofolic acid (CHEBI:1989)

Drug created on October 20, 2016 17:34 / Updated on June 04, 2019 07:41