Identification
- Generic Name
- Triglu-5-formyl-tetrahydrofolate
- DrugBank Accession Number
- DB02067
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Triglu-5-formyl-tetrahydrofolate (DB02067)
- Weight
- Average: 731.6673
Monoisotopic: 731.251082315 - Chemical Formula
- C30H37N9O13
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism USerine hydroxymethyltransferase, cytosolic Not Available Humans - 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.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.
Drug Interaction Integrate drug-drug
interactions in your softwareCapecitabine The risk or severity of adverse effects can be increased when Triglu-5-formyl-tetrahydrofolate is combined with Capecitabine. Carbamazepine The serum concentration of Triglu-5-formyl-tetrahydrofolate can be decreased when it is combined with Carbamazepine. Colestipol The serum concentration of Triglu-5-formyl-tetrahydrofolate can be decreased when it is combined with Colestipol. Cycloguanil The therapeutic efficacy of Cycloguanil can be decreased when used in combination with Triglu-5-formyl-tetrahydrofolate. Dapsone The therapeutic efficacy of Dapsone can be decreased when used in combination with Triglu-5-formyl-tetrahydrofolate. Flucytosine The risk or severity of adverse effects can be increased when Triglu-5-formyl-tetrahydrofolate is combined with Flucytosine. Fluorouracil The risk or severity of adverse effects can be increased when Triglu-5-formyl-tetrahydrofolate is combined with Fluorouracil. Fosphenytoin The serum concentration of Fosphenytoin can be decreased when it is combined with Triglu-5-formyl-tetrahydrofolate. Glucarpidase The serum concentration of the active metabolites of Triglu-5-formyl-tetrahydrofolate can be reduced when Triglu-5-formyl-tetrahydrofolate is used in combination with Glucarpidase resulting in a loss in efficacy. Methotrexate The therapeutic efficacy of Methotrexate can be decreased when used in combination with Triglu-5-formyl-tetrahydrofolate. 
Identify potential medication risksEasily compare up to 40 drugs with our drug interaction checker.Get severity rating, description, and management advice.Learn more - Food Interactions
- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as tetrahydrofolic acids and derivatives. These are heterocyclic compounds based on the 5,6,7,8-tetrahydropteroic acid skeleton conjugated with at least one L-glutamic acid unit (or a derivative thereof) .
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Pteridines and derivatives
- Sub Class
- Pterins and derivatives
- Direct Parent
- Tetrahydrofolic acids and derivatives
- Alternative Parents
- Oligopeptides / Gamma-glutamyl amino acids / Glutamic acid and derivatives / Glutamine and derivatives / Tetracarboxylic acids and derivatives / Hippuric acids / N-acyl-L-alpha-amino acids / Aminobenzamides / Phenylalkylamines / Aniline and substituted anilines show 16 more
- Substituents
- Alpha-amino acid or derivatives / Alpha-oligopeptide / Amine / Amino acid / Amino acid or derivatives / Aminobenzamide / Aminobenzoic acid or derivatives / Aminopyrimidine / Aniline or substituted anilines / Aromatic heteropolycyclic compound show 39 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
- ZLOMJLIQXBKNHU-VJANTYMQSA-N
- InChI
- InChI=1S/C30H37N9O13/c31-30-37-24-23(26(46)38-30)39(13-40)16(12-33-24)11-32-15-3-1-14(2-4-15)25(45)36-19(29(51)52)6-9-21(42)34-17(27(47)48)5-8-20(41)35-18(28(49)50)7-10-22(43)44/h1-4,13,16-19,32H,5-12H2,(H,34,42)(H,35,41)(H,36,45)(H,43,44)(H,47,48)(H,49,50)(H,51,52)(H4,31,33,37,38,46)/t16-,17-,18-,19-/m0/s1
- IUPAC Name
- (2S)-2-[(4S)-4-[(4S)-4-{[4-({[(6S)-2-amino-5-formyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]formamido}-4-carboxybutanamido]-4-carboxybutanamido]pentanedioic acid
- SMILES
- [H]N([H])C1=NC(=O)C2=C(N([H])C[C@H](CN([H])C3=CC=C(C=C3)C(=O)N([H])[C@@H](CCC(=O)N([H])[C@@H](CCC(=O)N([H])[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)N2C=O)N1[H]
References
- General References
- Not Available
- External Links
- PubChem Compound
- 6323515
- PubChem Substance
- 46506661
- ChemSpider
- 4883456
- ChEMBL
- CHEMBL1236268
- ZINC
- ZINC000055398661
- PDBe Ligand
- TGF
- PDB Entries
- 1ls3
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 0.39 mg/mL ALOGPS logP -1.6 ALOGPS logP -5.8 Chemaxon logS -3.3 ALOGPS pKa (Strongest Acidic) 2.34 Chemaxon pKa (Strongest Basic) 4.71 Chemaxon Physiological Charge -4 Chemaxon Hydrogen Acceptor Count 18 Chemaxon Hydrogen Donor Count 11 Chemaxon Polar Surface Area 348.35 Å2 Chemaxon Rotatable Bond Count 19 Chemaxon Refractivity 182.64 m3·mol-1 Chemaxon Polarizability 69.92 Å3 Chemaxon Number of Rings 3 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 - 0.5164 Blood Brain Barrier - 0.8298 Caco-2 permeable - 0.8857 P-glycoprotein substrate Substrate 0.7182 P-glycoprotein inhibitor I Non-inhibitor 0.8926 P-glycoprotein inhibitor II Non-inhibitor 0.9812 Renal organic cation transporter Non-inhibitor 0.8557 CYP450 2C9 substrate Non-substrate 0.8044 CYP450 2D6 substrate Non-substrate 0.8068 CYP450 3A4 substrate Non-substrate 0.5836 CYP450 1A2 substrate Non-inhibitor 0.8637 CYP450 2C9 inhibitor Non-inhibitor 0.8848 CYP450 2D6 inhibitor Non-inhibitor 0.9414 CYP450 2C19 inhibitor Non-inhibitor 0.8737 CYP450 3A4 inhibitor Non-inhibitor 0.8519 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.915 Ames test Non AMES toxic 0.7793 Carcinogenicity Non-carcinogens 0.93 Biodegradation Not ready biodegradable 0.8919 Rat acute toxicity 2.4031 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8978 hERG inhibition (predictor II) Non-inhibitor 0.5203
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
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Serine binding
- Specific Function
- Interconversion of serine and glycine.
- Gene Name
- SHMT1
- Uniprot ID
- P34896
- Uniprot Name
- Serine hydroxymethyltransferase, cytosolic
- Molecular Weight
- 53082.18 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. [Article]
- 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]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52