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Identification
NameAlpha-Fluoro-Carboxymethyldethia Coenzyme a Complex
Accession NumberDB03182  (EXPT01407)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 811.4957
Monoisotopic: 811.139195156
Chemical FormulaC23H37FN7O18P3
InChI KeyJYRBBNPCUSRRNJ-MJOCJWJMSA-N
InChI
InChI=1S/C23H37FN7O18P3/c1-23(2,17(34)20(35)27-6-4-13(32)26-5-3-11(24)22(36)37)8-46-52(43,44)49-51(41,42)45-7-12-16(48-50(38,39)40)15(33)21(47-12)31-10-30-14-18(25)28-9-29-19(14)31/h9-12,15-17,21,33-34H,3-8H2,1-2H3,(H,26,32)(H,27,35)(H,36,37)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/t11-,12-,15+,16-,17-,21+/m0/s1
IUPAC Name
(2S)-4-{3-[(2R)-3-[({[({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido]propanamido}-2-fluorobutanoic acid
SMILES
CC(C)(CO[P@](O)(=O)O[P@@](O)(=O)OC[C@@H]1O[[email protected]]([[email protected]](O)[[email protected]]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCC[[email protected]](F)C(O)=O
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Citrate synthase, mitochondrialProteinunknownNot AvailableHumanO75390 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.5759
Blood Brain Barrier-0.8467
Caco-2 permeable-0.7192
P-glycoprotein substrateSubstrate0.7518
P-glycoprotein inhibitor INon-inhibitor0.6971
P-glycoprotein inhibitor IINon-inhibitor0.981
Renal organic cation transporterNon-inhibitor0.9624
CYP450 2C9 substrateNon-substrate0.8448
CYP450 2D6 substrateNon-substrate0.8117
CYP450 3A4 substrateSubstrate0.5808
CYP450 1A2 substrateNon-inhibitor0.7532
CYP450 2C9 inhibitorNon-inhibitor0.8024
CYP450 2D6 inhibitorNon-inhibitor0.7979
CYP450 2C19 inhibitorNon-inhibitor0.7694
CYP450 3A4 inhibitorNon-inhibitor0.8268
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8611
Ames testNon AMES toxic0.6249
CarcinogenicityNon-carcinogens0.8297
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.6991 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9782
hERG inhibition (predictor II)Non-inhibitor0.5744
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility3.91 mg/mLALOGPS
logP-0.59ALOGPS
logP-7.3ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)0.82ChemAxon
pKa (Strongest Basic)4.98ChemAxon
Physiological Charge-5ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area383.86 Å2ChemAxon
Rotatable Bond Count20ChemAxon
Refractivity165.56 m3·mol-1ChemAxon
Polarizability69.89 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as hybrid glycopeptides. These are compounds containing a carbohydrate component linked linked to a hybrid peptide component.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentHybrid glycopeptides
Alternative Parents
Substituents
  • Hybrid glycopeptide
  • Purine ribonucleoside diphosphate
  • Purine ribonucleoside 3',5'-bisphosphate
  • Gamma amino acid or derivatives
  • N-glycosyl compound
  • Glycosyl compound
  • Beta amino acid or derivatives
  • Organic pyrophosphate
  • Monosaccharide phosphate
  • 6-aminopurine
  • Purine
  • Imidazopyrimidine
  • Monoalkyl phosphate
  • Halogenated fatty acid
  • Aminopyrimidine
  • Fatty acyl
  • Imidolactam
  • Alkyl phosphate
  • Pyrimidine
  • Primary aromatic amine
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • Organic phosphate
  • N-substituted imidazole
  • N-acyl-amine
  • Monosaccharide
  • Fatty amide
  • Heteroaromatic compound
  • Oxolane
  • Imidazole
  • Azole
  • Alpha-halocarboxylic acid or derivatives
  • Alpha-halocarboxylic acid
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Carboxamide group
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid amide
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Carbonyl group
  • Amine
  • Alkyl halide
  • Alkyl fluoride
  • Alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Poly(a) rna binding
Specific Function:
Not Available
Gene Name:
CS
Uniprot ID:
O75390
Molecular Weight:
51712.025 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. [PubMed:17139284 ]
  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. [PubMed:17016423 ]
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235 ]
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Drug created on June 13, 2005 07:24 / Updated on August 17, 2016 12:23