Identification
- Generic Name
- alpha-Fluoro-carboxymethyldethia coenzyme A complex
- DrugBank Accession Number
- DB03182
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for alpha-Fluoro-carboxymethyldethia coenzyme A complex (DB03182)
- Weight
- Average: 811.5
Monoisotopic: 811.139196536 - Chemical Formula
- C23H37FN7O18P3
- Synonyms
- Not Available
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
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Not Available
- Mechanism of action
Target Actions Organism UCitrate synthase, mitochondrial Not Available Humans - 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
- Not Available
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- 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
References
- General References
- Not Available
- External Links
- PDB Entries
- 1css
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 Water Solubility 3.91 mg/mL ALOGPS logP -0.59 ALOGPS logP -6.4 Chemaxon logS -2.3 ALOGPS pKa (Strongest Acidic) 0.83 Chemaxon pKa (Strongest Basic) 4.93 Chemaxon Physiological Charge -5 Chemaxon Hydrogen Acceptor Count 18 Chemaxon Hydrogen Donor Count 10 Chemaxon Polar Surface Area 383.86 Å2 Chemaxon Rotatable Bond Count 20 Chemaxon Refractivity 165.56 m3·mol-1 Chemaxon Polarizability 68.73 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 + 0.5759 Blood Brain Barrier - 0.8467 Caco-2 permeable - 0.7192 P-glycoprotein substrate Substrate 0.7518 P-glycoprotein inhibitor I Non-inhibitor 0.6971 P-glycoprotein inhibitor II Non-inhibitor 0.981 Renal organic cation transporter Non-inhibitor 0.9624 CYP450 2C9 substrate Non-substrate 0.8448 CYP450 2D6 substrate Non-substrate 0.8117 CYP450 3A4 substrate Substrate 0.5808 CYP450 1A2 substrate Non-inhibitor 0.7532 CYP450 2C9 inhibitor Non-inhibitor 0.8024 CYP450 2D6 inhibitor Non-inhibitor 0.7979 CYP450 2C19 inhibitor Non-inhibitor 0.7694 CYP450 3A4 inhibitor Non-inhibitor 0.8268 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8611 Ames test Non AMES toxic 0.6249 Carcinogenicity Non-carcinogens 0.8297 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.6991 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9782 hERG inhibition (predictor II) Non-inhibitor 0.5744
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Targets
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- 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
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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. [Article]
- 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. [Article]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52