Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB01969"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"Trifluoroacetonyl Coenzyme A"
|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the coenzyme a and derivatives. These are derivative of vitamin B5 containing a 4'-phosphopantetheine moiety attached to a diphospho-adenosine.
Coenzyme A and Derivatives
Organic Compounds
Organooxygen Compounds
Carbohydrates and Carbohydrate Conjugates
Glycosyl Compounds
Purine Ribonucleoside Diphosphates
Glycoamino Acids and Derivatives
Pentose Phosphates
Beta Amino Acids and Derivatives
Organic Pyrophosphates
Monosaccharide Phosphates
Purines and Purine Derivatives
Aminopyrimidines and Derivatives
Primary Aromatic Amines
N-substituted Imidazoles
Organophosphate Esters
Organic Phosphoric Acids
Tetrahydrofurans
Oxolanes
Secondary Alcohols
Secondary Carboxylic Acid Amides
Ketones
Thioethers
Ethers
Enolates
Carboxylic Acids
Polyamines
Organofluorides
Alkyl Fluorides
Aldehydes
purine ribonucleoside diphosphate
pentose-5-phosphate
pentose phosphate
glyco amino acid
beta amino acid or derivative
pentose monosaccharide
monosaccharide phosphate
organic pyrophosphate
purine
imidazopyrimidine
aminopyrimidine
n-substituted imidazole
organic phosphate
monosaccharide
phosphoric acid ester
primary aromatic amine
pyrimidine
tetrahydrofuran
imidazole
azole
oxolane
carboxamide group
secondary carboxylic acid amide
ketone
secondary alcohol
carboxylic acid
polyamine
ether
carboxylic acid derivative
enolate
thioether
primary amine
amine
organohalogen
organofluoride
carbonyl group
alcohol
organonitrogen compound
alkyl halide
alkyl fluoride
aldehyde
logP
0.21
ALOGPS
logS
-2.3
ALOGPS
Water Solubility
4.21e+00 g/l
ALOGPS
logP
-5.8
ChemAxon
IUPAC Name
{[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3,3,3-trifluoro-2-oxopropyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
ChemAxon
Traditional IUPAC Name
[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3,3,3-trifluoro-2-oxopropyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxyphosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid
ChemAxon
Molecular Weight
877.569
ChemAxon
Monoisotopic Weight
877.113157634
ChemAxon
SMILES
CC(C)(CO[P@](O)(=O)O[P@@](O)(=O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)C(F)(F)F
ChemAxon
Molecular Formula
C24H37F3N7O17P3S
ChemAxon
InChI
InChI=1S/C24H37F3N7O17P3S/c1-23(2,18(38)21(39)30-4-3-14(36)29-5-6-55-8-13(35)24(25,26)27)9-48-54(45,46)51-53(43,44)47-7-12-17(50-52(40,41)42)16(37)22(49-12)34-11-33-15-19(28)31-10-32-20(15)34/h10-12,16-18,22,37-38H,3-9H2,1-2H3,(H,29,36)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/t12-,16+,17-,18-,22+/m0/s1
ChemAxon
InChIKey
InChIKey=XDIQTPZOIIYCTR-DBXDFDKESA-N
ChemAxon
Polar Surface Area (PSA)
363.63
ChemAxon
Refractivity
178.18
ChemAxon
Polarizability
74.01
ChemAxon
Rotatable Bond Count
22
ChemAxon
H Bond Acceptor Count
17
ChemAxon
H Bond Donor Count
9
ChemAxon
pKa (strongest acidic)
0.83
ChemAxon
pKa (strongest basic)
4.95
ChemAxon
Physiological Charge
-4
ChemAxon
Number of Rings
3
ChemAxon
Bioavailability
0
ChemAxon
MDDR-Like Rule
true
ChemAxon
PubChem Compound
46936270
PubChem Substance
46506152
ChemSpider
3817998
PDB
COF
BE0004459
Citrate synthase, mitochondrial
Human
# Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284
# 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":http://www.ncbi.nlm.nih.gov/pubmed/17016423
# 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":http://www.ncbi.nlm.nih.gov/pubmed/10592235
unknown
Citrate synthase, mitochondrial
CS
Human
UniProtKB
O75390
UniProt Accession
CISY_HUMAN
"
|
| owl:sameAs |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object