NAV

Carboxyethyllumazine

Identification

Generic Name
Carboxyethyllumazine
DrugBank Accession Number
DB03883
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 386.3141
Monoisotopic: 386.107378194
Chemical Formula
C14H18N4O9
Synonyms
Not Available
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
Pharmacodynamics

Not Available

Mechanism of action
Not Available
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 outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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 / Azacyclic compounds / Polyols / Carboxylic acids
show 7 more
Substituents
Alcohol / Aromatic heteropolycyclic compound / Azacycle / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Heteroaromatic compound / Hydrocarbon derivative / Lactam / Monocarboxylic acid or derivatives
show 15 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
29161-67-9
InChI Key
PTYCEIBBGGLADD-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/h6-7,10,19-21,24H,1-4H2,(H,22,23)(H2,16,17,25,27)/t6-,7+,10-/m0/s1
IUPAC Name
3-{2,4,7-trioxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1,2,3,4,7,8-hexahydropteridin-6-yl}propanoic acid
SMILES
[H]N1C(=O)N([H])C2=C(N=C(CCC(O)=O)C(=O)N2C[C@H](O)[C@H](O)[C@H](O)CO)C1=O

References

General References
Not Available
PubChem Compound
185679
PubChem Substance
46505607
ChemSpider
161416
ZINC
ZINC000012504250
PDBe Ligand
CRM
PDB Entries
1kyx / 1kzl / 2a57

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 Solubility3.35 mg/mLALOGPS
logP-2.2ALOGPS
logP-4Chemaxon
logS-2.1ALOGPS
pKa (Strongest Acidic)3.73Chemaxon
pKa (Strongest Basic)-3Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count10Chemaxon
Hydrogen Donor Count7Chemaxon
Polar Surface Area209.09 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity94.32 m3·mol-1Chemaxon
Polarizability35.39 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.51
Blood Brain Barrier-0.9067
Caco-2 permeable-0.7927
P-glycoprotein substrateSubstrate0.7349
P-glycoprotein inhibitor INon-inhibitor0.901
P-glycoprotein inhibitor IINon-inhibitor0.9678
Renal organic cation transporterNon-inhibitor0.8426
CYP450 2C9 substrateNon-substrate0.7452
CYP450 2D6 substrateNon-substrate0.8437
CYP450 3A4 substrateNon-substrate0.5759
CYP450 1A2 substrateNon-inhibitor0.508
CYP450 2C9 inhibitorNon-inhibitor0.8287
CYP450 2D6 inhibitorNon-inhibitor0.9297
CYP450 2C19 inhibitorNon-inhibitor0.706
CYP450 3A4 inhibitorNon-inhibitor0.8172
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8494
Ames testNon AMES toxic0.7412
CarcinogenicityNon-carcinogens0.8943
BiodegradationNot ready biodegradable0.692
Rat acute toxicity1.9685 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9086
hERG inhibition (predictor II)Non-inhibitor0.5222
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-0009000000-e7d2ac7d8380852ffa27
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00mn-1094000000-2c59c7a5208566e03cb8
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0gdr-1029000000-10fd9c57e162b9c13ce4
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0kmi-4090000000-e45a7c3541c7994f1e1f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0629-0192000000-d1f4b2213abbf34d04fd
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-2091000000-e7bc8c0f23f097147aba
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]-197.5228009
predicted
DarkChem Lite v0.1.0
[M-H]-173.21957
predicted
DeepCCS 1.0 (2019)
[M+H]+196.9368009
predicted
DarkChem Lite v0.1.0
[M+H]+175.61514
predicted
DeepCCS 1.0 (2019)
[M+Na]+195.8648009
predicted
DarkChem Lite v0.1.0
[M+Na]+181.52766
predicted
DeepCCS 1.0 (2019)

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