Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB01723"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"{3-[3-(3,4-Dimethoxy-Phenyl)-1-(1-{1-[2-(3,4,5-Trimethoxy-Phenyl)-Butyryl]-Piperidin-2yl}-Vinyloxy)-Propyl]-Phenoxy}-Acetic Acid"
|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the chalcones and dihydrochalcones. These are organic compounds containing 1,3-Diphenylpropenone (benzylideneacetophenone), ArCH=CH(=O)Ar,or its derivatives formed by substitution.
Chalcones and Dihydrochalcones
Organic Compounds
Phenylpropanoids and Polyketides
Flavonoids
Chalcones and Dihydrochalcones
Alpha Amino Acid Esters
Phenoxyacetic Acid Derivatives
Benzyloxycarbonyls
Phenylpropylamines
Piperidinecarboxylic Acids
Benzylethers
N-Acylpiperidines
Anisoles
Alkyl Aryl Ethers
Dicarboxylic Acids and Derivatives
Tertiary Carboxylic Acid Amides
Carboxylic Acid Esters
Tertiary Amines
Enolates
Polyamines
Dialkyl Ethers
Carboxylic Acids
alpha-amino acid ester
phenoxyacetate
phenylpropylamine
benzyloxycarbonyl
n-acyl-piperidine
benzylether
piperidinecarboxylic acid
phenol ether
anisole
alkyl aryl ether
benzene
piperidine
dicarboxylic acid derivative
tertiary carboxylic acid amide
tertiary amine
carboxylic acid ester
carboxamide group
enolate
ether
carboxylic acid
polyamine
carboxylic acid derivative
dialkyl ether
organonitrogen compound
amine
logP
5.32
ALOGPS
logS
-5.9
ALOGPS
Water Solubility
9.40e-04 g/l
ALOGPS
logP
5.7
ChemAxon
IUPAC Name
2-{3-[(1S)-3-(3,4-dimethoxyphenyl)-1-{[(2R)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidin-2-yl]carbonyloxy}propyl]phenoxy}acetic acid
ChemAxon
Traditional IUPAC Name
3-[(1S)-3-(3,4-dimethoxyphenyl)-1-{[(2R)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidin-2-yl]carbonyloxy}propyl]phenoxyacetic acid
ChemAxon
Molecular Weight
693.7799
ChemAxon
Monoisotopic Weight
693.314911351
ChemAxon
SMILES
CC[C@H](C(=O)N1CCCC[C@@H]1C(=O)O[C@@H](CCC1=CC=C(OC)C(OC)=C1)C1=CC=CC(OCC(O)=O)=C1)C1=CC(OC)=C(OC)C(OC)=C1
ChemAxon
Molecular Formula
C38H47NO11
ChemAxon
InChI
InChI=1S/C38H47NO11/c1-7-28(26-21-33(46-4)36(48-6)34(22-26)47-5)37(42)39-18-9-8-13-29(39)38(43)50-30(25-11-10-12-27(20-25)49-23-35(40)41)16-14-24-15-17-31(44-2)32(19-24)45-3/h10-12,15,17,19-22,28-30H,7-9,13-14,16,18,23H2,1-6H3,(H,40,41)/t28-,29+,30-/m0/s1
ChemAxon
InChIKey
InChIKey=XCCRAOPQCACRFC-JBOQNHBVSA-N
ChemAxon
Polar Surface Area (PSA)
139.29
ChemAxon
Refractivity
184.01
ChemAxon
Polarizability
74.75
ChemAxon
Rotatable Bond Count
18
ChemAxon
H Bond Acceptor Count
10
ChemAxon
H Bond Donor Count
1
ChemAxon
pKa (strongest acidic)
3.44
ChemAxon
pKa (strongest basic)
-1.5
ChemAxon
Physiological Charge
-1
ChemAxon
Number of Rings
4
ChemAxon
Bioavailability
0
ChemAxon
MDDR-Like Rule
true
ChemAxon
PubChem Compound
46936201
PubChem Substance
46506401
ChemSpider
5537
PDB
AP1
BE0000695
Peptidyl-prolyl cis-trans isomerase FKBP1A
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
Peptidyl-prolyl cis-trans isomerase FKBP1A
Posttranslational modification, protein turnover, chaperones
May play a role in modulation of ryanodine receptor isoform-1 (RYR-1), a component of the calcium release channel of skeletal muscle sarcoplasmic reticulum. There are four molecules of FKBP12 per skeletal muscle RYR. PPIases accelerate the folding of proteins. It catalyzes the cis-trans isomerization of proline imidic peptide bonds in oligopeptides
FKBP1A
20p13
Cytoplasm
None
8.48
11820.0
Human
HUGO Gene Nomenclature Committee (HGNC)
HGNC:3711
GenAtlas
FKBP1A
GeneCards
FKBP1A
GenBank Gene Database
M34539
GenBank Protein Database
182628
UniProtKB
P62942
UniProt Accession
FKB1A_HUMAN
12 kDa FKBP
EC 5.2.1.8
FKBP-12
Immunophilin FKBP12
Peptidyl-prolyl cis-trans isomerase
PPIase
Rotamase
>FK506-binding protein 1A
GVQVETISPGDGRTFPKRGQTCVVHYTGMLEDGKKFDSSRDRNKPFKFMLGKQEVIRGWE
EGVAQMSVGQRAKLTISPDYAYGATGHPGIIPPHATLVFDVELLKLE
>327 bp
ATGGGAGTGCAGGTGGAAACCATCTCCCCAGGAGACGGGCGCACCTTCCCCAAGCGCGGC
CAGACCTGCGTGGTGCACTACACCGGGATGCTTGAAGATGGAAAGAAATTTGATTCCTCC
CGGGACAGAAACAAGCCCTTTAAGTTTATGCTAGGCAAGCAGGAGGTGATCCGAGGCTGG
GAAGAAGGGGTTGCCCAGATGAGTGTGGGTCAGAGAGCCAAACTGACTATATCTCCAGAT
TATGCCTATGGTGCCACTGGGCACCCAGGCATCATCCCACCACATGCCACTCTCGTCTTC
GATGTGGAGCTTCTAAAACTGGAATGA
PF00254
FKBP_C
process
physiological process
process
metabolism
process
macromolecule metabolism
process
protein metabolism
process
cellular protein metabolism
process
protein folding
"
|
| owl:sameAs |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines2/drugbank_small.nt
The resource does not appear as an object