5,10-Dimethylene Tetrahydromethanopterin

Identification

Generic Name
5,10-Dimethylene Tetrahydromethanopterin
DrugBank Accession Number
DB03481
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 788.6934
Monoisotopic: 788.262965934
Chemical Formula
C31H45N6O16P
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
Reduce drug development failure rates
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Contraindications & Blackbox Warnings
Contraindications
Avoid life-threatening adverse drug events
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UFormaldehyde-activating enzymeNot AvailableMethylobacterium extorquens (strain ATCC 14718 / DSM 1338 / AM1)
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
Adverseeffects
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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 pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbohydrates and carbohydrate conjugates
Direct Parent
Pentose phosphates
Alternative Parents
Fatty acyl glycosides of mono- and disaccharides / Alkyl glycosides / Pterins and derivatives / O-glycosyl compounds / Phenylimidazolidines / Monosaccharide phosphates / Imidazopyrazines / Aniline and substituted anilines / Dialkylarylamines / Secondary alkylarylamines
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Substituents
Acetal / Alcohol / Alkyl glycoside / Alkyl phosphate / Amine / Amino acid / Amino acid or derivatives / Aminopyrimidine / Aniline or substituted anilines / Aromatic heteropolycyclic compound
show 42 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
GBMIGEWJAPFSQI-FLVBPUPRSA-N
InChI
InChI=1S/C31H45N6O16P/c1-13-22-14(2)36(12-37(22)23-27(33-13)34-31(32)35-28(23)45)16-5-3-15(4-6-16)9-17(38)24(42)18(39)10-50-30-26(44)25(43)20(52-30)11-51-54(48,49)53-19(29(46)47)7-8-21(40)41/h3-6,13-14,17-20,22,24-26,30,38-39,42-44H,7-12H2,1-2H3,(H,40,41)(H,46,47)(H,48,49)(H4,32,33,34,35,45)/t13-,14+,17-,18-,19+,20-,22+,24-,25-,26+,30+/m1/s1
IUPAC Name
(2S)-2-[({[(2R,3S,4S,5S)-5-{[(2R,3R,4R)-5-{4-[(6R,6aS,7S)-3-amino-6,7-dimethyl-1-oxo-1H,2H,5H,6H,6aH,7H,8H,9H-imidazolidino[1,5-f]pteridin-8-yl]phenyl}-2,3,4-trihydroxypentyl]oxy}-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]pentanedioic acid
SMILES
C[C@H]1[C@@H]2[C@@H](C)NC3=C(N2CN1C1=CC=C(C[C@@H](O)[C@@H](O)[C@H](O)CO[C@H]2O[C@H](CO[P@@](O)(=O)O[C@@H](CCC(O)=O)C(O)=O)[C@@H](O)[C@@H]2O)C=C1)C(=O)NC(N)=N3

References

General References
Not Available
PubChem Compound
46936694
PubChem Substance
46506106
ChemSpider
26330021
ZINC
ZINC000096006093
PDBe Ligand
H4M

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

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

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility1.48 mg/mLALOGPS
logP-1.2ALOGPS
logP-2.6ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)1.75ChemAxon
pKa (Strongest Basic)4.62ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area335.96 Å2ChemAxon
Rotatable Bond Count17ChemAxon
Refractivity190.08 m3·mol-1ChemAxon
Polarizability76.79 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.9221
Blood Brain Barrier-0.7024
Caco-2 permeable-0.6846
P-glycoprotein substrateSubstrate0.737
P-glycoprotein inhibitor INon-inhibitor0.7814
P-glycoprotein inhibitor IINon-inhibitor0.9362
Renal organic cation transporterNon-inhibitor0.9316
CYP450 2C9 substrateNon-substrate0.8445
CYP450 2D6 substrateNon-substrate0.8278
CYP450 3A4 substrateSubstrate0.5616
CYP450 1A2 substrateNon-inhibitor0.7424
CYP450 2C9 inhibitorNon-inhibitor0.8108
CYP450 2D6 inhibitorNon-inhibitor0.7901
CYP450 2C19 inhibitorNon-inhibitor0.7874
CYP450 3A4 inhibitorInhibitor0.5956
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8349
Ames testNon AMES toxic0.6809
CarcinogenicityNon-carcinogens0.8681
BiodegradationNot ready biodegradable0.9824
Rat acute toxicity2.7478 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9644
hERG inhibition (predictor II)Inhibitor0.5696
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

Drugtargets2
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Kind
Protein
Organism
Methylobacterium extorquens (strain ATCC 14718 / DSM 1338 / AM1)
Pharmacological action
Unknown
General Function
Carbon-nitrogen lyase activity
Specific Function
Catalyzes the condensation of formaldehyde with tetrahydromethanopterin (H(4)MPT) to 5,10-methylenetetrahydromethanopterin, a reaction which also proceeds spontaneously, but at a lower rate than th...
Gene Name
fae
Uniprot ID
Q9FA38
Uniprot Name
5,6,7,8-tetrahydromethanopterin hydro-lyase
Molecular Weight
18090.515 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]

Drug created on June 13, 2005 13:24 / Updated on June 12, 2020 16:52