NAV

3-(7-hydroxy-8-ribityllumazine-6-yl) propionic acid

Identification

Generic Name
3-(7-hydroxy-8-ribityllumazine-6-yl) propionic acid
DrugBank Accession Number
DB04262
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 386.3141
Monoisotopic: 386.107378194
Chemical Formula
C14H18N4O9
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
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
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
ZUXCIPRCLKZSHS-PJKMHFRUSA-N
InChI
InChI=1S/C14H18N4O9/c19-4-7(21)10(24)6(20)3-18-11-9(12(25)17-14(27)16-11)15-5(13(18)26)1-2-8(22)23/h6-7,10,19-21,24,26H,1-4H2,(H,22,23)(H,17,25,27)/t6-,7+,10-/m0/s1
IUPAC Name
3-{4,7-dihydroxy-2-oxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2,8-dihydropteridin-6-yl}propanoic acid
SMILES
[H][C@@](O)(CO)[C@@]([H])(O)[C@@]([H])(O)CN1C(O)=C(CCC(O)=O)N=C2C(O)=NC(=O)N=C12

References

General References
Not Available
PubChem Substance
46504562
ChemSpider
16744181
ZINC
ZINC000103555562
PDBe Ligand
RLP
PDB Entries
1nqx

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 Solubility0.749 mg/mLALOGPS
logP-1.7ALOGPS
logP-2.8Chemaxon
logS-2.7ALOGPS
pKa (Strongest Acidic)3.57Chemaxon
pKa (Strongest Basic)-3Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count13Chemaxon
Hydrogen Donor Count7Chemaxon
Polar Surface Area216.07 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity95.57 m3·mol-1Chemaxon
Polarizability35.27 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.6634
Blood Brain Barrier-0.9299
Caco-2 permeable-0.7777
P-glycoprotein substrateSubstrate0.7055
P-glycoprotein inhibitor INon-inhibitor0.8847
P-glycoprotein inhibitor IINon-inhibitor0.9522
Renal organic cation transporterNon-inhibitor0.8485
CYP450 2C9 substrateNon-substrate0.7948
CYP450 2D6 substrateNon-substrate0.8499
CYP450 3A4 substrateNon-substrate0.5647
CYP450 1A2 substrateInhibitor0.5231
CYP450 2C9 inhibitorNon-inhibitor0.8155
CYP450 2D6 inhibitorNon-inhibitor0.9306
CYP450 2C19 inhibitorNon-inhibitor0.6946
CYP450 3A4 inhibitorNon-inhibitor0.8055
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8471
Ames testNon AMES toxic0.7733
CarcinogenicityNon-carcinogens0.896
BiodegradationNot ready biodegradable0.7347
Rat acute toxicity1.8453 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8777
hERG inhibition (predictor II)Inhibitor0.51
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0019000000-3a28a082adaf28a30fe9
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00n1-1089000000-d891c1a42e6d4031c721
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0uy0-1019000000-280c7f13c2d4e3507655
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fk9-2190000000-551868acdf9c4fe2c551
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a59-0391000000-bb74f1d9750d1020a97c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0pdl-2291000000-b54a6e856ebe36a0689d
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]-173.39967
predicted
DeepCCS 1.0 (2019)
[M+H]+175.75896
predicted
DeepCCS 1.0 (2019)
[M+Na]+181.6715
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. 6,7-dimethyl-8-ribityllumazine synthase
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