Coenzyme F420

Identification

Name
Coenzyme F420
Accession Number
DB03913  (EXPT01381)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
  • coenzyme γ-F420-2
  • F420
  • Factor F420
  • N-{N-[O-(7,8-didemethyl-8-hydroxy-5-deazariboflavin phospho)-(S)-lactyl]-γ-L-glutamyl}-L-glutamate
Categories
UNII
Not Available
CAS number
64885-97-8
Weight
Average: 773.5926
Monoisotopic: 773.179295885
Chemical Formula
C29H36N5O18P
InChI Key
GEHSZWRGPHDXJO-NALJQGANSA-N
InChI
InChI=1S/C29H36N5O18P/c1-12(25(42)31-17(28(46)47)4-6-21(38)30-16(27(44)45)5-7-22(39)40)52-53(49,50)51-11-20(37)23(41)19(36)10-34-18-9-14(35)3-2-13(18)8-15-24(34)32-29(48)33-26(15)43/h2-3,8-9,12,16-17,19-20,23,35-37,41H,4-7,10-11H2,1H3,(H,30,38)(H,31,42)(H,39,40)(H,44,45)(H,46,47)(H,49,50)(H,33,43,48)/t12-,16-,17-,19-,20+,23-/m0/s1
IUPAC Name
(2S)-2-{[(4S)-4-carboxy-4-{[(2S)-2-[({[(2R,3S,4S)-5-{4,8-dihydroxy-2-oxo-2H,10H-pyrimido[4,5-b]quinolin-10-yl}-2,3,4-trihydroxypentyl]oxy}(hydroxy)phosphoryl)oxy]-1-hydroxypropylidene]amino}-1-hydroxybutylidene]amino}pentanedioic acid
SMILES
[H][C@@](C)(OP(O)(=O)OC[C@@]([H])(O)[C@@]([H])(O)[C@@]([H])(O)CN1C2=C(C=CC(O)=C2)C=C2C(O)=NC(=O)N=C12)C(O)=N[C@@]([H])(CCC(O)=N[C@@]([H])(CCC(O)=O)C(O)=O)C(O)=O

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
KEGG Compound
C00876
PubChem Compound
123996
PubChem Substance
46504684
ChemSpider
16743965
ChEBI
16848
HET
F42
Wikipedia
Coenzyme_F420
PDB Entries
1jay / 1rhc / 1z69 / 3b4y / 3iqe / 3r5r / 3r5w / 3r5y / 3r5z / 3zfs
show 3 more

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.165 mg/mLALOGPS
logP-0.66ALOGPS
logP-1.7ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)1.78ChemAxon
pKa (Strongest Basic)-6.4ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count21ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area379.02 Å2ChemAxon
Rotatable Bond Count20ChemAxon
Refractivity172.25 m3·mol-1ChemAxon
Polarizability71.07 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.922
Blood Brain Barrier-0.7181
Caco-2 permeable-0.7238
P-glycoprotein substrateSubstrate0.6912
P-glycoprotein inhibitor INon-inhibitor0.7088
P-glycoprotein inhibitor IINon-inhibitor0.9664
Renal organic cation transporterNon-inhibitor0.8785
CYP450 2C9 substrateNon-substrate0.6951
CYP450 2D6 substrateNon-substrate0.821
CYP450 3A4 substrateSubstrate0.5444
CYP450 1A2 substrateNon-inhibitor0.7751
CYP450 2C9 inhibitorNon-inhibitor0.7855
CYP450 2D6 inhibitorNon-inhibitor0.8721
CYP450 2C19 inhibitorNon-inhibitor0.728
CYP450 3A4 inhibitorNon-inhibitor0.697
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7138
Ames testNon AMES toxic0.6609
CarcinogenicityNon-carcinogens0.9044
BiodegradationNot ready biodegradable0.7725
Rat acute toxicity2.4869 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8645
hERG inhibition (predictor II)Inhibitor0.5942
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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Dipeptides
Alternative Parents
Gamma-glutamyl amino acids / Glutamic acid and derivatives / Glutamine and derivatives / N-acyl-L-alpha-amino acids / Pyrido[2,3-d]pyrimidines / Quinolines and derivatives / Tricarboxylic acids and derivatives / Phosphoethanolamines / 1-hydroxy-2-unsubstituted benzenoids / Pyrimidones
show 16 more
Substituents
Alpha-dipeptide / Gamma-glutamyl alpha-amino acid / Glutamic acid or derivatives / Glutamine or derivatives / N-acyl-alpha-amino acid / N-acyl-alpha amino acid or derivatives / N-acyl-l-alpha-amino acid / Alpha-amino acid or derivatives / Pyridopyrimidine / Quinoline
show 35 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
ribitol phosphate, pyrimidoquinolines (CHEBI:16848)

Drug created on June 13, 2005 07:24 / Updated on November 02, 2018 05:46