6,7-dioxo-5H-8-ribitylaminolumazine

Identification

Generic Name
6,7-dioxo-5H-8-ribitylaminolumazine
DrugBank Accession Number
DB02214
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 330.2509
Monoisotopic: 330.081163444
Chemical Formula
C11H14N4O8
Synonyms
Not Available

Pharmacology

Indication

Not Available

Reduce drug development failure rates
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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
U6,7-dimethyl-8-ribityllumazine synthaseNot AvailableAquifex aeolicus (strain VF5)
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 pteridines and derivatives. These are polycyclic aromatic compounds containing a pteridine moiety, which consists of a pyrimidine fused to a pyrazine ring to form pyrimido(4,5-b)pyrazine.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Pteridines and derivatives
Sub Class
Not Available
Direct Parent
Pteridines and derivatives
Alternative Parents
Pyrimidones / Pyrazines / Vinylogous amides / Heteroaromatic compounds / Ureas / Secondary alcohols / Lactams / Polyols / Azacyclic compounds / Primary alcohols
show 4 more
Substituents
Alcohol / Aromatic heteropolycyclic compound / Azacycle / Heteroaromatic compound / Hydrocarbon derivative / Lactam / Organic nitrogen compound / Organic oxide / Organic oxygen compound / Organonitrogen compound
show 11 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
MIBROOURCUHKMD-RPDRRWSUSA-N
InChI
InChI=1S/C11H14N4O8/c16-2-4(18)6(19)3(17)1-15-7-5(12-9(21)10(15)22)8(20)14-11(23)13-7/h3-4,6,16-19H,1-2H2,(H,12,21)(H2,13,14,20,23)/t3-,4+,6-/m0/s1
IUPAC Name
8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1,2,3,4,5,6,7,8-octahydropteridine-2,4,6,7-tetrone
SMILES
[H]N1C(=O)N([H])C2=C(N([H])C(=O)C(=O)N2C[C@H](O)[C@H](O)[C@H](O)CO)C1=O

References

General References
Not Available
PubChem Compound
447426
PubChem Substance
46507403
ChemSpider
394536
ZINC
ZINC000013543028
PDBe Ligand
RDL
PDB Entries
1nqu / 2b99

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 Solubility16.4 mg/mLALOGPS
logP-2ALOGPS
logP-4.8Chemaxon
logS-1.3ALOGPS
pKa (Strongest Acidic)6.92Chemaxon
pKa (Strongest Basic)-3Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count7Chemaxon
Polar Surface Area188.53 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity79.65 m3·mol-1Chemaxon
Polarizability28.89 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8136
Blood Brain Barrier-0.6111
Caco-2 permeable-0.7559
P-glycoprotein substrateSubstrate0.7002
P-glycoprotein inhibitor INon-inhibitor0.8904
P-glycoprotein inhibitor IINon-inhibitor0.9498
Renal organic cation transporterNon-inhibitor0.9016
CYP450 2C9 substrateNon-substrate0.7581
CYP450 2D6 substrateNon-substrate0.8337
CYP450 3A4 substrateNon-substrate0.6129
CYP450 1A2 substrateInhibitor0.714
CYP450 2C9 inhibitorNon-inhibitor0.8911
CYP450 2D6 inhibitorNon-inhibitor0.9441
CYP450 2C19 inhibitorNon-inhibitor0.5415
CYP450 3A4 inhibitorNon-inhibitor0.8785
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9278
Ames testNon AMES toxic0.7519
CarcinogenicityNon-carcinogens0.8477
BiodegradationNot ready biodegradable0.8988
Rat acute toxicity1.8266 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9457
hERG inhibition (predictor II)Non-inhibitor0.6097
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-MSsplash10-03di-9173000000-eb0e9b3fe815def0def7
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0009000000-966e1c0d91d3cc981ded
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0201-0297000000-a824dde551b6cef721de
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-01wb-3092000000-9543071870d415da810a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0kmi-7090000000-1fdd55448d00188a00fb
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03k9-0390000000-37e542140a653cae182e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0pi3-4980000000-3263181f53c47f1e64b3
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]-162.63145
predicted
DeepCCS 1.0 (2019)
[M+H]+165.02702
predicted
DeepCCS 1.0 (2019)
[M+Na]+170.93956
predicted
DeepCCS 1.0 (2019)

Targets

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Kind
Protein
Organism
Aquifex aeolicus (strain VF5)
Pharmacological action
Unknown
General Function
Transferase activity
Specific Function
Catalyzes the formation of 6,7-dimethyl-8-ribityllumazine by condensation of 5-amino-6-(D-ribitylamino)uracil with 3,4-dihydroxy-2-butanone 4-phosphate. This is the penultimate step in the biosynth...
Gene Name
ribH
Uniprot ID
O66529
Uniprot Name
6,7-dimethyl-8-ribityllumazine synthase
Molecular Weight
16705.035 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]

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