Pterin-6-Yl-Methyl-Monophosphate
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Identification
- Generic Name
- Pterin-6-Yl-Methyl-Monophosphate
- DrugBank Accession Number
- DB03592
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 273.1427
Monoisotopic: 273.026304903 - Chemical Formula
- C7H8N5O5P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UDihydropteroate synthase 1 Not Available Mycobacterium tuberculosis UDihydropteroate synthase Not Available Bacillus 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
- 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 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
- External Links
- 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
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 6.53 mg/mL ALOGPS logP -1.6 ALOGPS logP -1.8 Chemaxon logS -1.6 ALOGPS pKa (Strongest Acidic) 1.54 Chemaxon pKa (Strongest Basic) -0.81 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 160.02 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 58.98 m3·mol-1 Chemaxon Polarizability 22.43 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.541 Blood Brain Barrier + 0.879 Caco-2 permeable - 0.6713 P-glycoprotein substrate Non-substrate 0.5446 P-glycoprotein inhibitor I Non-inhibitor 0.945 P-glycoprotein inhibitor II Non-inhibitor 0.9897 Renal organic cation transporter Non-inhibitor 0.8833 CYP450 2C9 substrate Non-substrate 0.821 CYP450 2D6 substrate Non-substrate 0.8008 CYP450 3A4 substrate Non-substrate 0.5887 CYP450 1A2 substrate Non-inhibitor 0.8221 CYP450 2C9 inhibitor Non-inhibitor 0.8495 CYP450 2D6 inhibitor Non-inhibitor 0.8892 CYP450 2C19 inhibitor Non-inhibitor 0.8097 CYP450 3A4 inhibitor Non-inhibitor 0.7467 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.947 Ames test Non AMES toxic 0.6202 Carcinogenicity Non-carcinogens 0.9034 Biodegradation Not ready biodegradable 0.9897 Rat acute toxicity 2.5128 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9735 hERG inhibition (predictor II) Non-inhibitor 0.8679
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0002-9450000000-7d39ccd9fab168927922 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0090000000-778668c4897b08645469 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00fr-6090000000-52f7ebce978ca8f3da29 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0900000000-aa3f86f52e185b559df5 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9020000000-be85dc775293ec11c544 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-057i-0900000000-8ce9a45a0509f6618def Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9420000000-b350084d8abe9212cffc 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]- 149.70143 predictedDeepCCS 1.0 (2019) [M+H]+ 152.05269 predictedDeepCCS 1.0 (2019) [M+Na]+ 158.14583 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsDihydropteroate 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
2. DetailsDihydropteroate 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