Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB01712"
Predicate | Value (sorted: none) |
---|---|
rdfs:label |
"(3r)-4-(P-Toluenesulfonyl)-1,4-Thiazane-3-Carboxylicacid-L-Phenylalanine Ethyl Ester"
|
drugbank:description |
"
experimental
This compound belongs to the n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at his terminal nitrogen atom.
N-acyl-alpha Amino Acids and Derivatives
Organic Compounds
Organic Acids and Derivatives
Carboxylic Acids and Derivatives
Amino Acids, Peptides, and Analogues
Alpha Amino Acid Esters
Benzenesulfonamides
Amphetamines and Derivatives
Toluenes
Fatty Acid Esters
1,4-Thiazines
Thiomorpholines
Sulfonamides
Sulfonyls
Secondary Carboxylic Acid Amides
Carboxylic Acid Esters
Ethers
Enolates
Thioethers
Polyamines
Carboxylic Acids
amphetamine or derivative
benzenesulfonamide
toluene
fatty acid ester
1,4-thiazinane
benzene
para-thiazine
sulfonic acid derivative
sulfonyl
sulfonamide
carboxamide group
secondary carboxylic acid amide
carboxylic acid ester
carboxylic acid
ether
thioether
enolate
polyamine
amine
organonitrogen compound
logP
2.59
ALOGPS
logS
-5.1
ALOGPS
Water Solubility
3.48e-03 g/l
ALOGPS
logP
3.21
ChemAxon
IUPAC Name
ethyl (2S)-2-{[(3R)-4-[(4-methylbenzene)sulfonyl]thiomorpholin-3-yl]formamido}-3-phenylpropanoate
ChemAxon
Traditional IUPAC Name
ethyl (2S)-2-{[(3R)-4-(4-methylbenzenesulfonyl)thiomorpholin-3-yl]formamido}-3-phenylpropanoate
ChemAxon
Molecular Weight
476.609
ChemAxon
Monoisotopic Weight
476.143963396
ChemAxon
SMILES
[H][C@@](CC1=CC=CC=C1)(NC(=O)[C@]1([H])CSCCN1S(=O)(=O)C1=CC=C(C)C=C1)C(=O)OCC
ChemAxon
Molecular Formula
C23H28N2O5S2
ChemAxon
InChI
InChI=1S/C23H28N2O5S2/c1-3-30-23(27)20(15-18-7-5-4-6-8-18)24-22(26)21-16-31-14-13-25(21)32(28,29)19-11-9-17(2)10-12-19/h4-12,20-21H,3,13-16H2,1-2H3,(H,24,26)/t20-,21-/m0/s1
ChemAxon
InChIKey
InChIKey=NDDSSAGSYFVBTG-SFTDATJTSA-N
ChemAxon
Polar Surface Area (PSA)
92.78
ChemAxon
Refractivity
125.67
ChemAxon
Polarizability
48.97
ChemAxon
Rotatable Bond Count
8
ChemAxon
H Bond Acceptor Count
4
ChemAxon
H Bond Donor Count
1
ChemAxon
pKa (strongest acidic)
11.85
ChemAxon
pKa (strongest basic)
-5.2
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
3
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
MDDR-Like Rule
true
ChemAxon
PubChem Compound
46936196
PubChem Substance
46507878
ChemSpider
21542426
PDB
SUB
BE0000695
Peptidyl-prolyl cis-trans isomerase FKBP1A
Human
# 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 | |
rdf:type |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object