5,10-Methylene-6-Hydrofolic Acid
Identification
- Name
- 5,10-Methylene-6-Hydrofolic Acid
- Accession Number
- DB02301
- Description
- Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 5,10-Methylene-6-Hydrofolic Acid (DB02301)
- Weight
- Average: 455.424
Monoisotopic: 455.155331439 - Chemical Formula
- C20H21N7O6
- Synonyms
- Not Available
Pharmacology
- Indication
- Not Available
- Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
Learn More- Pharmacodynamics
- Not Available
- Mechanism of action
Target Actions Organism UThymidylate synthase Not Available Escherichia coli (strain K12) UFolylpolyglutamate synthase Not Available Lactobacillus casei UThymidylate synthase Not Available Lactobacillus casei - 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
Learn about our commercial Adverse Effects data.
Learn More- Toxicity
- Not Available
- Affected organisms
- 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 glutamic acid and derivatives. These are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Glutamic acid and derivatives
- Alternative Parents
- N-acyl-alpha amino acids / Hippuric acids / Pterins and derivatives / Phenylimidazolidines / Imidazopyrazines / Aniline and substituted anilines / Benzoyl derivatives / Dialkylarylamines / Pyrimidones / Aminopyrimidines and derivatives show 14 more
- Substituents
- Amine / Amino acid / Aminopyrimidine / Aniline or substituted anilines / Aromatic heteropolycyclic compound / Azacycle / Benzamide / Benzenoid / Benzoic acid or derivatives / Benzoyl show 33 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- BHJAPJNOACHPNI-CHWSQXEVSA-N
- InChI
- InChI=1S/C20H21N7O6/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/h1-4,7,12-13H,5-6,8-9H2,(H,23,30)(H,28,29)(H,32,33)(H3,21,24,25,31)/t12-,13-/m1/s1
- IUPAC Name
- (2R)-2-({4-[(6aS)-3-amino-1-oxo-1H,4H,6aH,7H,8H,9H-imidazolidino[1,5-f]pteridin-8-yl]phenyl}formamido)pentanedioic acid
- SMILES
- NC1=NC(=O)C2=C(N1)N=C[C@@H]1CN(CN21)C1=CC=C(C=C1)C(=O)N[C@H](CCC(O)=O)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 6323520
- PubChem Substance
- 46505084
- ChemSpider
- 4883459
- ZINC
- ZINC000038321464
- PDBe Ligand
- TMF
- PDB Entries
- 1bjg / 1jbw / 1lce
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 0.335 mg/mL ALOGPS logP -0.78 ALOGPS logP -2.9 ChemAxon logS -3.1 ALOGPS pKa (Strongest Acidic) 3.24 ChemAxon pKa (Strongest Basic) 5.19 ChemAxon Physiological Charge -2 ChemAxon Hydrogen Acceptor Count 12 ChemAxon Hydrogen Donor Count 5 ChemAxon Polar Surface Area 190.02 Å2 ChemAxon Rotatable Bond Count 7 ChemAxon Refractivity 123.22 m3·mol-1 ChemAxon Polarizability 44.33 Å3 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 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 + 0.8396 Blood Brain Barrier + 0.5847 Caco-2 permeable - 0.8243 P-glycoprotein substrate Substrate 0.8286 P-glycoprotein inhibitor I Non-inhibitor 0.8892 P-glycoprotein inhibitor II Non-inhibitor 0.9682 Renal organic cation transporter Non-inhibitor 0.7227 CYP450 2C9 substrate Non-substrate 0.8124 CYP450 2D6 substrate Non-substrate 0.7915 CYP450 3A4 substrate Substrate 0.5078 CYP450 1A2 substrate Non-inhibitor 0.7859 CYP450 2C9 inhibitor Non-inhibitor 0.8954 CYP450 2D6 inhibitor Non-inhibitor 0.8861 CYP450 2C19 inhibitor Non-inhibitor 0.8759 CYP450 3A4 inhibitor Non-inhibitor 0.838 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9791 Ames test Non AMES toxic 0.6335 Carcinogenicity Non-carcinogens 0.8988 Biodegradation Not ready biodegradable 0.9708 Rat acute toxicity 2.5384 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9343 hERG inhibition (predictor II) Non-inhibitor 0.5339
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Thymidylate synthase activity
- Specific Function
- Provides the sole de novo source of dTMP for DNA biosynthesis. This protein also binds to its mRNA thus repressing its own translation.
- Gene Name
- thyA
- Uniprot ID
- P0A884
- Uniprot Name
- Thymidylate synthase
- Molecular Weight
- 30479.475 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
- 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. [PubMed:17016423]
- Kind
- Protein
- Organism
- Lactobacillus casei
- Pharmacological action
- Unknown
- General Function
- Tetrahydrofolylpolyglutamate synthase activity
- Specific Function
- Conversion of folates to polyglutamate derivatives. It prefers 5,10-methylenetetrahydrofolate, rather than 10-formyltetrahydrofolate as folate substrate.
- Gene Name
- fgs
- Uniprot ID
- P15925
- Uniprot Name
- Folylpolyglutamate synthase
- Molecular Weight
- 46588.815 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
- 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. [PubMed:17016423]
- Kind
- Protein
- Organism
- Lactobacillus casei
- Pharmacological action
- Unknown
- General Function
- Thymidylate synthase activity
- Specific Function
- Provides the sole de novo source of dTMP for DNA biosynthesis.
- Gene Name
- thyA
- Uniprot ID
- P00469
- Uniprot Name
- Thymidylate synthase
- Molecular Weight
- 36579.235 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
- 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. [PubMed:17016423]
Drug created on June 13, 2005 07:24 / Updated on July 02, 2020 07:14