alpha-Fluoro-carboxymethyldethia coenzyme A complex

Identification

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Name
alpha-Fluoro-carboxymethyldethia coenzyme A complex
Accession Number
DB03182  (EXPT01407)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 811.5
Monoisotopic: 811.139196536
Chemical Formula
C23H37FN7O18P3
InChI Key
JYRBBNPCUSRRNJ-BHVPBDGNSA-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-/m1/s1
IUPAC Name
(2R)-4-{3-[(2R)-3-[({[({[(2R,3S,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
[H]N([H])C1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OCC(C)(C)[C@@H](O)C(=O)N([H])CCC(=O)N([H])CC[C@@H](F)C(O)=O)[C@@H](OP(O)(O)=O)[C@H]3O)C2=NC=N1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCitrate synthase, mitochondrialNot AvailableHumans
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
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

References

General References
Not Available
External Links
PubChem Compound
444883
PubChem Substance
46508255
HET
FCX
PDB Entries
1css

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 Solubility3.91 mg/mLALOGPS
logP-0.59ALOGPS
logP-6.4ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)0.83ChemAxon
pKa (Strongest Basic)4.93ChemAxon
Physiological Charge-5ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area383.86 Å2ChemAxon
Rotatable Bond Count20ChemAxon
Refractivity165.56 m3·mol-1ChemAxon
Polarizability68.73 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
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)

Spectra

Mass Spec (NIST)
Not Available
Spectra
Not Available

Taxonomy

Classification
Not classified

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Poly(a) rna binding
Specific Function
Not Available
Gene Name
CS
Uniprot ID
O75390
Uniprot Name
Citrate synthase, mitochondrial
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]

Drug created on June 13, 2005 07:24 / Updated on February 06, 2020 11:40