7,8-Dihydroneopterin
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Identification
- Generic Name
- 7,8-Dihydroneopterin
- DrugBank Accession Number
- DB04425
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 255.2306
Monoisotopic: 255.096753929 - Chemical Formula
- C9H13N5O4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UDihydroneopterin aldolase Not Available Staphylococcus aureus - 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as biopterins and derivatives. These are coenzymes containing a 2-amino-pteridine-4-one derivative. They are mainly synthesized in several parts of the body, including the pineal gland.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Pteridines and derivatives
- Sub Class
- Pterins and derivatives
- Direct Parent
- Biopterins and derivatives
- Alternative Parents
- Secondary alkylarylamines / Pyrimidones / Aminopyrimidines and derivatives / Vinylogous amides / Heteroaromatic compounds / Secondary alcohols / Ketimines / Propargyl-type 1,3-dipolar organic compounds / Polyols / Azacyclic compounds show 5 more
- Substituents
- Alcohol / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Biopterin / Heteroaromatic compound / Hydrocarbon derivative / Imine / Ketimine show 17 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- dihydropterin, neopterins (CHEBI:17001)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- YQIFAMYNGGOTFB-XINAWCOVSA-N
- InChI
- InChI=1S/C9H13N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h4,6,15-17H,1-2H2,(H4,10,11,13,14,18)/t4-,6+/m1/s1
- IUPAC Name
- 2-amino-6-[(1S,2R)-1,2,3-trihydroxypropyl]-3,4,7,8-tetrahydropteridin-4-one
- SMILES
- NC1=NC2=C(N=C(CN2)[C@H](O)[C@H](O)CO)C(=O)N1
References
- General References
- Not Available
- External Links
Clinical Trials
- Clinical Trials
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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 1.98 mg/mL ALOGPS logP -2.2 ALOGPS logP -3 Chemaxon logS -2.1 ALOGPS pKa (Strongest Acidic) 7.62 Chemaxon pKa (Strongest Basic) 0.3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 152.56 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 69.86 m3·mol-1 Chemaxon Polarizability 24.06 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.8363 Blood Brain Barrier + 0.5469 Caco-2 permeable - 0.7354 P-glycoprotein substrate Substrate 0.7652 P-glycoprotein inhibitor I Non-inhibitor 0.9687 P-glycoprotein inhibitor II Non-inhibitor 0.9871 Renal organic cation transporter Non-inhibitor 0.7638 CYP450 2C9 substrate Non-substrate 0.8293 CYP450 2D6 substrate Non-substrate 0.7703 CYP450 3A4 substrate Non-substrate 0.5703 CYP450 1A2 substrate Non-inhibitor 0.8039 CYP450 2C9 inhibitor Non-inhibitor 0.9024 CYP450 2D6 inhibitor Non-inhibitor 0.9251 CYP450 2C19 inhibitor Non-inhibitor 0.8954 CYP450 3A4 inhibitor Non-inhibitor 0.8578 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9738 Ames test Non AMES toxic 0.6088 Carcinogenicity Non-carcinogens 0.8841 Biodegradation Not ready biodegradable 0.9953 Rat acute toxicity 2.3720 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9843 hERG inhibition (predictor II) Non-inhibitor 0.7206
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 162.976706 predictedDarkChem Lite v0.1.0 [M-H]- 152.8241 predictedDeepCCS 1.0 (2019) [M+H]+ 163.768506 predictedDarkChem Lite v0.1.0 [M+H]+ 155.1821 predictedDeepCCS 1.0 (2019) [M+Na]+ 162.288206 predictedDarkChem Lite v0.1.0 [M+Na]+ 161.27525 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsDihydroneopterin aldolase
- Kind
- Protein
- Organism
- Staphylococcus aureus
- Pharmacological action
- Unknown
- General Function
- Catalyzes the conversion of 7,8-dihydroneopterin to 6-hydroxymethyl-7,8-dihydropterin. Can also catalyze the epimerization of carbon 2' of dihydroneopterin to dihydromonapterin.
- Specific Function
- dihydroneopterin aldolase activity
- Gene Name
- folB
- Uniprot ID
- P56740
- Uniprot Name
- Dihydroneopterin aldolase
- Molecular Weight
- 13750.58 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52