NAV

Pterin-6-Yl-Methyl-Monophosphate

Identification

Generic Name
Pterin-6-Yl-Methyl-Monophosphate
DrugBank Accession Number
DB03592
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 273.1427
Monoisotopic: 273.026304903
Chemical Formula
C7H8N5O5P
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UDihydropteroate synthase 1Not AvailableMycobacterium tuberculosis
UDihydropteroate synthaseNot AvailableBacillus anthracis
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
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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
Pyrimidones / Monoalkyl phosphates / Aminopyrimidines and derivatives / Pyrazines / Vinylogous amides / Heteroaromatic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds / Organooxygen compounds
show 2 more
Substituents
Alkyl phosphate / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Heteroaromatic compound / Hydrocarbon derivative / Monoalkyl phosphate / Organic nitrogen compound / Organic oxide
show 12 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
AJXFJEHKGGCFNM-UHFFFAOYSA-N
InChI
InChI=1S/C7H8N5O5P/c8-7-11-5-4(6(13)12-7)10-3(1-9-5)2-17-18(14,15)16/h1H,2H2,(H2,14,15,16)(H3,8,9,11,12,13)
IUPAC Name
[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methoxy]phosphonic acid
SMILES
NC1=NC2=NC=C(COP(O)(O)=O)N=C2C(=O)N1

References

General References
Not Available
PubChem Compound
445462
PubChem Substance
46507091
ChemSpider
393099
ChEMBL
CHEMBL1159902
ZINC
ZINC000005973848
PDBe Ligand
PMM
PDB Entries
1eye / 1twz / 2bmb / 2veg / 6omz / 6ucz

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 Solubility6.53 mg/mLALOGPS
logP-1.6ALOGPS
logP-1.8Chemaxon
logS-1.6ALOGPS
pKa (Strongest Acidic)1.54Chemaxon
pKa (Strongest Basic)-0.81Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area160.02 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity58.98 m3·mol-1Chemaxon
Polarizability22.43 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.541
Blood Brain Barrier+0.879
Caco-2 permeable-0.6713
P-glycoprotein substrateNon-substrate0.5446
P-glycoprotein inhibitor INon-inhibitor0.945
P-glycoprotein inhibitor IINon-inhibitor0.9897
Renal organic cation transporterNon-inhibitor0.8833
CYP450 2C9 substrateNon-substrate0.821
CYP450 2D6 substrateNon-substrate0.8008
CYP450 3A4 substrateNon-substrate0.5887
CYP450 1A2 substrateNon-inhibitor0.8221
CYP450 2C9 inhibitorNon-inhibitor0.8495
CYP450 2D6 inhibitorNon-inhibitor0.8892
CYP450 2C19 inhibitorNon-inhibitor0.8097
CYP450 3A4 inhibitorNon-inhibitor0.7467
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.947
Ames testNon AMES toxic0.6202
CarcinogenicityNon-carcinogens0.9034
BiodegradationNot ready biodegradable0.9897
Rat acute toxicity2.5128 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9735
hERG inhibition (predictor II)Non-inhibitor0.8679
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 GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0002-9450000000-7d39ccd9fab168927922
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0090000000-778668c4897b08645469
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00fr-6090000000-52f7ebce978ca8f3da29
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0900000000-aa3f86f52e185b559df5
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9020000000-be85dc775293ec11c544
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-057i-0900000000-8ce9a45a0509f6618def
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9420000000-b350084d8abe9212cffc
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-149.70143
predicted
DeepCCS 1.0 (2019)
[M+H]+152.05269
predicted
DeepCCS 1.0 (2019)
[M+Na]+158.14583
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Dihydropteroate synthase 1
Kind
Protein
Organism
Mycobacterium tuberculosis
Pharmacological action
Unknown
General Function
Catalyzes the condensation of para-aminobenzoate (pABA) with 6-hydroxymethyl-7,8-dihydropterin diphosphate (DHPt-PP) to form 7,8-dihydropteroate (H2Pte), the immediate precursor of folate derivatives.
Specific Function
Dihydropteroate synthase activity
Gene Name
folP1
Uniprot ID
P9WND1
Uniprot Name
Dihydropteroate synthase
Molecular Weight
28842.685 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. [Article]
  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. [Article]
Details2. Dihydropteroate synthase
Kind
Protein
Organism
Bacillus anthracis
Pharmacological action
Unknown
General Function
Metal ion binding
Specific Function
Catalyzes the condensation of para-aminobenzoate (pABA) with 6-hydroxymethyl-7,8-dihydropterin diphosphate (DHPt-PP) to form 7,8-dihydropteroate (H2Pte), the immediate precursor of folate derivatives.
Gene Name
folP
Uniprot ID
Q81VW8
Uniprot Name
Dihydropteroate synthase
Molecular Weight
30975.455 Da

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52