5,10-Dimethylene Tetrahydromethanopterin
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Identification
- Generic Name
- 5,10-Dimethylene Tetrahydromethanopterin
- DrugBank Accession Number
- DB03481
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 788.6934
Monoisotopic: 788.262965934 - Chemical Formula
- C31H45N6O16P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UFormaldehyde-activating enzyme Not Available Methylobacterium 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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 show 20 more
- 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-imidazo[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
- External Links
- PubChem Compound
- 46936694
- PubChem Substance
- 46506106
- ChemSpider
- 26330021
- ZINC
- ZINC000096006093
- PDBe Ligand
- H4M
Clinical Trials
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
Property Value Source Water Solubility 1.48 mg/mL ALOGPS logP -1.2 ALOGPS logP -1.9 Chemaxon logS -2.7 ALOGPS pKa (Strongest Acidic) 1.77 Chemaxon pKa (Strongest Basic) -0.79 Chemaxon Physiological Charge -3 Chemaxon Hydrogen Acceptor Count 19 Chemaxon Hydrogen Donor Count 11 Chemaxon Polar Surface Area 335.96 Å2 Chemaxon Rotatable Bond Count 17 Chemaxon Refractivity 190.08 m3·mol-1 Chemaxon Polarizability 77.78 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.9221 Blood Brain Barrier - 0.7024 Caco-2 permeable - 0.6846 P-glycoprotein substrate Substrate 0.737 P-glycoprotein inhibitor I Non-inhibitor 0.7814 P-glycoprotein inhibitor II Non-inhibitor 0.9362 Renal organic cation transporter Non-inhibitor 0.9316 CYP450 2C9 substrate Non-substrate 0.8445 CYP450 2D6 substrate Non-substrate 0.8278 CYP450 3A4 substrate Substrate 0.5616 CYP450 1A2 substrate Non-inhibitor 0.7424 CYP450 2C9 inhibitor Non-inhibitor 0.8108 CYP450 2D6 inhibitor Non-inhibitor 0.7901 CYP450 2C19 inhibitor Non-inhibitor 0.7874 CYP450 3A4 inhibitor Inhibitor 0.5956 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8349 Ames test Non AMES toxic 0.6809 Carcinogenicity Non-carcinogens 0.8681 Biodegradation Not ready biodegradable 0.9824 Rat acute toxicity 2.7478 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9644 hERG inhibition (predictor II) Inhibitor 0.5696
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 246.58531 predictedDeepCCS 1.0 (2019) [M+H]+ 248.30904 predictedDeepCCS 1.0 (2019) [M+Na]+ 254.52654 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsFormaldehyde-activating enzyme
- 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
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52