Phosphorylated Dihydropteroate

Identification

Generic Name
Phosphorylated Dihydropteroate
DrugBank Accession Number
DB03830
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 392.2634
Monoisotopic: 392.06341869
Chemical Formula
C14H13N6O6P
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
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Contraindications & Blackbox Warnings
Contraindications
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UBifunctional protein FolCNot 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
Medicalerrors
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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 pterins and derivatives. These are polycyclic aromatic compounds containing a pterin moiety, which consist of a pteridine ring bearing a ketone and an amine group to form 2-aminopteridin-4(3H)-one.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Pteridines and derivatives
Sub Class
Pterins and derivatives
Direct Parent
Pterins and derivatives
Alternative Parents
Aminobenzoic acids and derivatives / Phenylalkylamines / Aniline and substituted anilines / Benzoyl derivatives / Secondary alkylarylamines / Pyrimidones / Acyl phosphates / Aminopyrimidines and derivatives / Pyrazines / Vinylogous amides
show 11 more
Substituents
Acyl phosphate / Amine / Amino acid or derivatives / Aminobenzoic acid or derivatives / Aminopyrimidine / Aniline or substituted anilines / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid
show 25 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
DNKVHXNVVYQUDC-UHFFFAOYSA-N
InChI
InChI=1S/C14H13N6O6P/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)26-27(23,24)25/h1-4,6,16H,5H2,(H2,23,24,25)(H3,15,17,19,20,21)
IUPAC Name
(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoyloxy)phosphonic acid
SMILES
NC1=NC2=NC=C(CNC3=CC=C(C=C3)C(=O)OP(O)(O)=O)N=C2C(=O)N1

References

General References
Not Available
PubChem Compound
656948
PubChem Substance
46506900
ChemSpider
571188
ZINC
ZINC000012503950
PDBe Ligand
PD8
PDB Entries
1w78

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 Solubility0.516 mg/mLALOGPS
logP0.18ALOGPS
logP-1ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)1.16ChemAxon
pKa (Strongest Basic)1.83ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area189.12 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity94.52 m3·mol-1ChemAxon
Polarizability35.78 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.6294
Blood Brain Barrier+0.8548
Caco-2 permeable-0.6766
P-glycoprotein substrateNon-substrate0.5207
P-glycoprotein inhibitor INon-inhibitor0.9636
P-glycoprotein inhibitor IINon-inhibitor0.9909
Renal organic cation transporterNon-inhibitor0.8916
CYP450 2C9 substrateNon-substrate0.8178
CYP450 2D6 substrateNon-substrate0.8126
CYP450 3A4 substrateNon-substrate0.6358
CYP450 1A2 substrateNon-inhibitor0.7885
CYP450 2C9 inhibitorNon-inhibitor0.8447
CYP450 2D6 inhibitorNon-inhibitor0.8941
CYP450 2C19 inhibitorNon-inhibitor0.8235
CYP450 3A4 inhibitorNon-inhibitor0.7895
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.934
Ames testNon AMES toxic0.6192
CarcinogenicityNon-carcinogens0.8422
BiodegradationNot ready biodegradable0.9896
Rat acute toxicity2.5598 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9643
hERG inhibition (predictor II)Non-inhibitor0.8837
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

Drugtargets
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Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Tetrahydrofolylpolyglutamate synthase activity
Specific Function
Conversion of folates to polyglutamate derivatives.
Gene Name
folC
Uniprot ID
P08192
Uniprot Name
Bifunctional protein FolC
Molecular Weight
45405.225 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 13:24 / Updated on June 12, 2020 16:52