(10R)-10-formyl-5,8,10-trideazafolic acid

Identification

Name
(10R)-10-formyl-5,8,10-trideazafolic acid
Accession Number
DB04264
Description
Not Available
Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 482.4428
Monoisotopic: 482.1437637
Chemical Formula
C23H22N4O8
Synonyms
Not Available

Pharmacology

Indication
Not Available
Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
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Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UPhosphoribosylglycinamide formyltransferaseNot AvailableEscherichia 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
Learn about our commercial Adverse Effects data.
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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

Products

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

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[[email protected]@H](C(O)=O)C3=CC=C(C=C3)C(=O)N([H])[[email protected]@H](CCC(O)=O)C(O)=O)=C2)N1[H]

References

General References
Not Available
PubChem Compound
444729
PubChem Substance
46504612
ChemSpider
392574
ZINC
ZINC000003870535
PDBe Ligand
NHR
PDB Entries
1c3e

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 Solubility0.0406 mg/mLALOGPS
logP0.35ALOGPS
logP0.77ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)3.37ChemAxon
pKa (Strongest Basic)2.91ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area208.48 Å2ChemAxon
Rotatable Bond Count10ChemAxon
Refractivity121.68 m3·mol-1ChemAxon
Polarizability45.97 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.5669
Blood Brain Barrier-0.5758
Caco-2 permeable-0.8076
P-glycoprotein substrateSubstrate0.5
P-glycoprotein inhibitor INon-inhibitor0.9644
P-glycoprotein inhibitor IINon-inhibitor0.987
Renal organic cation transporterNon-inhibitor0.9148
CYP450 2C9 substrateNon-substrate0.8098
CYP450 2D6 substrateNon-substrate0.832
CYP450 3A4 substrateNon-substrate0.6007
CYP450 1A2 substrateNon-inhibitor0.9043
CYP450 2C9 inhibitorNon-inhibitor0.9105
CYP450 2D6 inhibitorNon-inhibitor0.9438
CYP450 2C19 inhibitorNon-inhibitor0.9034
CYP450 3A4 inhibitorNon-inhibitor0.9313
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9515
Ames testNon AMES toxic0.889
CarcinogenicityNon-carcinogens0.9675
BiodegradationNot ready biodegradable0.8759
Rat acute toxicity2.3336 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9502
hERG inhibition (predictor II)Non-inhibitor0.8403
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

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
  1. 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]
  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. [PubMed:17016423]

Drug created on June 13, 2005 07:24 / Updated on June 12, 2020 10:52

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