(10R)-10-formyl-5,8,10-trideazafolic acid
Star0
Identification
- Generic Name
- (10R)-10-formyl-5,8,10-trideazafolic acid
- DrugBank Accession Number
- DB04264
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 482.4428
Monoisotopic: 482.1437637 - Chemical Formula
- C23H22N4O8
- 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
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPhosphoribosylglycinamide formyltransferase Not Available Escherichia coli (strain K12) - 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 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
- Stilbenes / Hippuric acids / N-acyl-alpha amino acids / Quinazolinamines / Aromatic monoterpenoids / Bicyclic monoterpenoids / Tricarboxylic acids and derivatives / Benzoyl derivatives / Aminopyrimidines and derivatives / Pyrimidones show 11 more
- Substituents
- Amine / Amino acid / Aminopyrimidine / Aromatic heteropolycyclic compound / Aromatic monoterpenoid / Azacycle / Benzamide / Benzenoid / Benzoic acid or derivatives / Benzoyl show 31 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
- DAOQLLQRJAXMGY-PBHICJAKSA-N
- InChI
- InChI=1S/C23H22N4O8/c24-23-26-16-6-1-11(10-15(16)20(31)27-23)9-14(21(32)33)12-2-4-13(5-3-12)19(30)25-17(22(34)35)7-8-18(28)29/h1-6,10,14,17H,7-9H2,(H,25,30)(H,28,29)(H,32,33)(H,34,35)(H3,24,26,27,31)/t14-,17+/m1/s1
- IUPAC Name
- (2S)-2-({4-[(1R)-2-(2-amino-4-oxo-1,4-dihydroquinazolin-6-yl)-1-carboxyethyl]phenyl}formamido)pentanedioic acid
- SMILES
- [H]N([H])C1=NC(=O)C2=C(C=CC(C[C@@H](C(O)=O)C3=CC=C(C=C3)C(=O)N([H])[C@@H](CCC(O)=O)C(O)=O)=C2)N1[H]
References
- General References
- Not Available
- External Links
- PubChem Compound
- 444729
- PubChem Substance
- 46504612
- ChemSpider
- 392574
- ZINC
- ZINC000003870535
- PDBe Ligand
- NHR
- PDB Entries
- 1c3e
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 0.0406 mg/mL ALOGPS logP 0.35 ALOGPS logP 0.77 Chemaxon logS -4.1 ALOGPS pKa (Strongest Acidic) 3.37 Chemaxon pKa (Strongest Basic) 2.91 Chemaxon Physiological Charge -3 Chemaxon Hydrogen Acceptor Count 11 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 208.48 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 121.68 m3·mol-1 Chemaxon Polarizability 45.97 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 - 0.5669 Blood Brain Barrier - 0.5758 Caco-2 permeable - 0.8076 P-glycoprotein substrate Substrate 0.5 P-glycoprotein inhibitor I Non-inhibitor 0.9644 P-glycoprotein inhibitor II Non-inhibitor 0.987 Renal organic cation transporter Non-inhibitor 0.9148 CYP450 2C9 substrate Non-substrate 0.8098 CYP450 2D6 substrate Non-substrate 0.832 CYP450 3A4 substrate Non-substrate 0.6007 CYP450 1A2 substrate Non-inhibitor 0.9043 CYP450 2C9 inhibitor Non-inhibitor 0.9105 CYP450 2D6 inhibitor Non-inhibitor 0.9438 CYP450 2C19 inhibitor Non-inhibitor 0.9034 CYP450 3A4 inhibitor Non-inhibitor 0.9313 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9515 Ames test Non AMES toxic 0.889 Carcinogenicity Non-carcinogens 0.9675 Biodegradation Not ready biodegradable 0.8759 Rat acute toxicity 2.3336 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9502 hERG inhibition (predictor II) Non-inhibitor 0.8403
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00sc-0159800000-b8cd64cb3beb73bc2ed4 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0004900000-311dc0517df4dec756b4 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0094000000-dc074d9025c135a76a39 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0uyi-0903300000-11fa2a22ec4019a13c23 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0093000000-ed2a496a1c1e36673dc4 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0zfr-6924400000-f4e846910cb8cd1891f8 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 205.43988 predictedDeepCCS 1.0 (2019) [M+H]+ 207.83546 predictedDeepCCS 1.0 (2019) [M+Na]+ 213.74797 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Phosphoribosylglycinamide formyltransferase activity
- Specific Function
- Catalyzes the transfer of a formyl group from 10-formyltetrahydrofolate to 5-phospho-ribosyl-glycinamide (GAR), producing 5-phospho-ribosyl-N-formylglycinamide (FGAR) and tetrahydrofolate.
- Gene Name
- purN
- Uniprot ID
- P08179
- Uniprot Name
- Phosphoribosylglycinamide formyltransferase
- Molecular Weight
- 23238.065 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52