7,8-dihydro-7,7-dimethyl-6-hydroxypterin

Identification

Generic Name
7,8-dihydro-7,7-dimethyl-6-hydroxypterin
DrugBank Accession Number
DB02278
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 209.2052
Monoisotopic: 209.091274621
Chemical Formula
C8H11N5O2
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
U2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinaseNot AvailableHaemophilus influenzae (strain ATCC 51907 / DSM 11121 / KW20 / Rd)
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
Alpha amino acids and derivatives / Secondary alkylarylamines / Pyrimidones / Aminopyrimidines and derivatives / Vinylogous amides / Heteroaromatic compounds / Secondary carboxylic acid amides / Lactams / Azacyclic compounds / Primary amines
show 4 more
Substituents
Alpha-amino acid or derivatives / Amine / Amino acid or derivatives / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Heteroaromatic compound
show 16 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
JMLQSLXEUWNWFI-UHFFFAOYSA-N
InChI
InChI=1S/C8H11N5O2/c1-8(2)6(15)10-3-4(13-8)11-7(9)12-5(3)14/h1-2H3,(H,10,15)(H4,9,11,12,13,14)
IUPAC Name
2-amino-7,7-dimethyl-1,4,5,6,7,8-hexahydropteridine-4,6-dione
SMILES
[H]N([H])C1=NC(=O)C2=C(N1[H])N([H])C(C)(C)C(=O)N2[H]

References

General References
Not Available
PubChem Compound
3340355
PubChem Substance
46508641
ChemSpider
2587098
ZINC
ZINC000012501824
PDBe Ligand
ROI
PDB Entries
1cbk

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 Solubility0.704 mg/mLALOGPS
logP-0.65ALOGPS
logP-1.6Chemaxon
logS-2.5ALOGPS
pKa (Strongest Acidic)11.19Chemaxon
pKa (Strongest Basic)4.98Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area108.61 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity61.38 m3·mol-1Chemaxon
Polarizability19.9 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9627
Blood Brain Barrier-0.5877
Caco-2 permeable-0.6208
P-glycoprotein substrateSubstrate0.6538
P-glycoprotein inhibitor INon-inhibitor0.8792
P-glycoprotein inhibitor IINon-inhibitor0.985
Renal organic cation transporterNon-inhibitor0.9114
CYP450 2C9 substrateNon-substrate0.7259
CYP450 2D6 substrateNon-substrate0.7966
CYP450 3A4 substrateNon-substrate0.512
CYP450 1A2 substrateNon-inhibitor0.6062
CYP450 2C9 inhibitorNon-inhibitor0.8922
CYP450 2D6 inhibitorNon-inhibitor0.9134
CYP450 2C19 inhibitorNon-inhibitor0.8104
CYP450 3A4 inhibitorNon-inhibitor0.885
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9627
Ames testNon AMES toxic0.5925
CarcinogenicityNon-carcinogens0.8957
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.6368 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9958
hERG inhibition (predictor II)Non-inhibitor0.7659
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-MSsplash10-0159-1900000000-896efad32bf9ae57a693
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0090000000-6f946b815940c9a19a2d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0390000000-6e5512572690673c2476
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0930000000-bfdeb9f02154935ca423
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0590000000-43a9dbc1e3ed182c66c9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0096-0900000000-dce3a5a854628a5f2bbe
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-000f-3900000000-4998e19a2d3cf7b0f610
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]-142.61494
predicted
DeepCCS 1.0 (2019)
[M+H]+145.01051
predicted
DeepCCS 1.0 (2019)
[M+Na]+151.21005
predicted
DeepCCS 1.0 (2019)

Targets

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Kind
Protein
Organism
Haemophilus influenzae (strain ATCC 51907 / DSM 11121 / KW20 / Rd)
Pharmacological action
Unknown
General Function
Kinase activity
Specific Function
Not Available
Gene Name
folK
Uniprot ID
P43777
Uniprot Name
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase
Molecular Weight
18298.875 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]
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]

Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:14