Coenzyme F420
Star0
Identification
- Generic Name
- Coenzyme F420
- DrugBank Accession Number
- DB03913
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 773.5926
Monoisotopic: 773.179295885 - Chemical Formula
- C29H36N5O18P
- Synonyms
- Coenzyme F(420)
- 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
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- 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 outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- Chemical TaxonomyProvided by Classyfire
- 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
- 1-hydroxy-2-unsubstituted benzenoid / Alcohol / Alkyl phosphate / Alpha-amino acid or derivatives / Alpha-dipeptide / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carbonyl group / Carboxamide group show 35 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- ribitol phosphate, pyrimidoquinolines (CHEBI:16848)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 64885-97-8
- 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-{[hydroxy({[(2R,3S,4S)-2,3,4-trihydroxy-5-{8-hydroxy-2,4-dioxo-2H,3H,4H,10H-pyrimido[4,5-b]quinolin-10-yl}pentyl]oxy})phosphoryl]oxy}propanamido]butanamido]pentanedioic acid
- SMILES
- C[C@H](OP(O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C2=CC(O)=CC=C2C=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
References
- General References
- Not Available
- External Links
- KEGG Compound
- C00876
- PubChem Compound
- 123996
- PubChem Substance
- 46504684
- ChemSpider
- 16743965
- ChEBI
- 16848
- ZINC
- ZINC000198210272
- PDBe Ligand
- F42
- Wikipedia
- Coenzyme_F420
- PDB Entries
- 1jay / 1rhc / 1z69 / 3b4y / 3iqe / 3r5r / 3r5w / 3r5y / 3r5z / 3zfs … show 4 more
Clinical Trials
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
Property Value Source logP -3.7 Chemaxon pKa (Strongest Acidic) 1.78 Chemaxon pKa (Strongest Basic) -6 Chemaxon Physiological Charge -5 Chemaxon Hydrogen Acceptor Count 18 Chemaxon Hydrogen Donor Count 11 Chemaxon Polar Surface Area 368.55 Å2 Chemaxon Rotatable Bond Count 20 Chemaxon Refractivity 170.88 m3·mol-1 Chemaxon Polarizability 70.9 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.922 Blood Brain Barrier - 0.7181 Caco-2 permeable - 0.7238 P-glycoprotein substrate Substrate 0.6912 P-glycoprotein inhibitor I Non-inhibitor 0.7088 P-glycoprotein inhibitor II Non-inhibitor 0.9664 Renal organic cation transporter Non-inhibitor 0.8785 CYP450 2C9 substrate Non-substrate 0.6951 CYP450 2D6 substrate Non-substrate 0.821 CYP450 3A4 substrate Substrate 0.5444 CYP450 1A2 substrate Non-inhibitor 0.7751 CYP450 2C9 inhibitor Non-inhibitor 0.7855 CYP450 2D6 inhibitor Non-inhibitor 0.8721 CYP450 2C19 inhibitor Non-inhibitor 0.728 CYP450 3A4 inhibitor Non-inhibitor 0.697 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7138 Ames test Non AMES toxic 0.6609 Carcinogenicity Non-carcinogens 0.9044 Biodegradation Not ready biodegradable 0.7725 Rat acute toxicity 2.4869 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8645 hERG inhibition (predictor II) Inhibitor 0.5942
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 235.23616 predictedDeepCCS 1.0 (2019) [M+H]+ 236.97462 predictedDeepCCS 1.0 (2019) [M+Na]+ 243.28883 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52