Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB03791"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"(3-{3-[[2-Chloro-3-(Trifluoromethyl)Benzyl](2,2-Diphenylethyl)Amino]Propoxy}Phenyl)Acetic Acid"
|
| rdf:type | |
| ns1:description |
"
experimental
This compound belongs to the phenylacetic acid derivatives. These are compounds containing a phenylacetic acid moiety, which consists of a phenyl group substituted at the second position by an acetic acid.
Phenylacetic Acid Derivatives
Organic Compounds
Benzenoids
Benzene and Substituted Derivatives
Phenylacetic Acid Derivatives
Phenylpropylamines
Phenol Ethers
Alkyl Aryl Ethers
Chlorobenzenes
Aryl Chlorides
Tertiary Amines
Enolates
Polyamines
Carboxylic Acids
Organofluorides
Alkyl Fluorides
Organochlorides
phenol ether
alkyl aryl ether
chlorobenzene
aryl chloride
aryl halide
tertiary amine
carboxylic acid derivative
enolate
carboxylic acid
ether
polyamine
organohalogen
organochloride
organofluoride
amine
alkyl halide
alkyl fluoride
organonitrogen compound
logP
7.7
ALOGPS
logS
-6.9
ALOGPS
Water Solubility
7.30e-05 g/l
ALOGPS
logP
5.99
ChemAxon
IUPAC Name
2-{3-[3-({[2-chloro-3-(trifluoromethyl)phenyl]methyl}[(2S)-2-cyclohexyl-2-phenylethyl]amino)propoxy]phenyl}acetic acid
ChemAxon
Traditional IUPAC Name
{3-[3-({[2-chloro-3-(trifluoromethyl)phenyl]methyl}[(2S)-2-cyclohexyl-2-phenylethyl]amino)propoxy]phenyl}acetic acid
ChemAxon
Molecular Weight
588.1
ChemAxon
Monoisotopic Weight
587.241406377
ChemAxon
SMILES
OC(=O)CC1=CC=CC(OCCCN(C[C@@H](C2CCCCC2)C2=CC=CC=C2)CC2=CC=CC(=C2Cl)C(F)(F)F)=C1
ChemAxon
Molecular Formula
C33H37ClF3NO3
ChemAxon
InChI
InChI=1S/C33H37ClF3NO3/c34-32-27(15-8-17-30(32)33(35,36)37)22-38(18-9-19-41-28-16-7-10-24(20-28)21-31(39)40)23-29(25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1,3-4,7-8,10-12,15-17,20,26,29H,2,5-6,9,13-14,18-19,21-23H2,(H,39,40)/t29-/m1/s1
ChemAxon
InChIKey
InChIKey=AVXMWVZLCQSTKR-GDLZYMKVSA-N
ChemAxon
Polar Surface Area (PSA)
49.77
ChemAxon
Refractivity
157.09
ChemAxon
Polarizability
60.58
ChemAxon
Rotatable Bond Count
14
ChemAxon
H Bond Acceptor Count
4
ChemAxon
H Bond Donor Count
1
ChemAxon
pKa (strongest acidic)
3.88
ChemAxon
pKa (strongest basic)
8.74
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
4
ChemAxon
Bioavailability
0
ChemAxon
MDDR-Like Rule
true
ChemAxon
PubChem Compound
46936791
PubChem Substance
46507779
BindingDB
19992
PDB
965
BE0001598
Oxysterols receptor LXR-beta
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
unknown
Oxysterols receptor LXR-beta
Involved in transcription factor activity
Orphan receptor. Binds preferentially to double-stranded oligonucleotide direct repeats having the consensus half-site sequence 5'-AGGTCA-3' and 4-nt spacing (DR-4)
NR1H2
19q13.3-19q13.3
Nucleus (Potential)
None
7.8
51102.0
Human
HUGO Gene Nomenclature Committee (HGNC)
HGNC:7965
GenAtlas
NR1H2
GeneCards
NR1H2
GenBank Gene Database
U07132
GenBank Protein Database
641962
IUPHAR
601
Guide to Pharmacology
89
UniProtKB
P55055
UniProt Accession
NR1H2_HUMAN
Liver X receptor beta
Nuclear orphan receptor LXR-beta
Nuclear receptor NER
Ubiquitously-expressed nuclear receptor
>Oxysterols receptor LXR-beta
MSSPTTSSLDTPLPGNGPPQPGAPSSSPTVKEEGPEPWPGGPDPDVPGTDEASSACSTDW
VIPDPEEEPERKRKKGPAPKMLGHELCRVCGDKASGFHYNVLSCEGCKGFFRRSVVRGGA
RRYACRGGGTCQMDAFMRRKCQQCRLRKCKEAGMREQCVLSEEQIRKKKIRKQQQQESQS
QSQSPVGPQGSSSSASGPGASPGGSEAGSQGSGEGEGVQLTAAQELMIQQLVAAQLQCNK
RSFSDQPKVTPWPLGADPQSRDARQQRFAHFTELAIISVQEIVDFAKQVPGFLQLGREDQ
IALLKASTIEIMLLETARRYNHETECITFLKDFTYSKDDFHRAGLQVEFINPIFEFSRAM
RRLGLDDAEYALLIAINIFSADRPNVQEPGRVEALQQPYVEALLSYTRIKRPQDQLRFPR
MLMKLVSLRTLSSVHSEQVFALRLQDKKLPPLLSEIWDVHE
>1386 bp
ATGTCCTCTCCTACCACGAGTTCCCTGGATACCCCCCTGCCTGGAAATGGCCCCCCTCAG
CCTGGCGCCCCTTCTTCTTCACCCACTGTAAAGGAGGAGGGTCCGGAGCCGTGGCCCGGG
GGTCCGGACCCTGATGTCCCAGGCACTGATGAGGCCAGCTCAGCCTGCAGCACAGACTGG
GTCATCCCAGATCCCGAAGAGGAACCAGAGCGCAAGCGAAAGAAGGGCCCAGCCCCGAAG
ATGCTGGGCCACGAGCTTTGCCGTGTCTGTGGGGACAAGGCCTCCGGCTTCCACTACAAC
GTGCTCAGCTGCGAAGGCTGCAAGGGCTTCTTCCGGCGCAGTGTGGTCCGTGGTGGGGCC
AGGCGCTATGCCTGCCGGGGTGGCGGAACCTGCCAGATGGACGCTTTCATGCGGCGCAAG
TGCCAGCAGTGCCGGCTGCGCAAGTGCAAGGAGGCAGGGATGAGGGAGCAGTGCGTCCTT
TCTGAAGAACAGATCCGGAAGAAGAAGATTCGGAAACAGCAGCAGCAGGAGTCACAGTCA
CAGTCGCAGTCACCTGTGGGGCCGCAGGGCAGCAGCAGCTCAGCCTCTGGGCCTGGGGCT
TCCCCTGGTGGATCTGAGGCAGGCAGCCAGGGCTCCGGGGAAGGCGAGGGTGTCCAGCTA
ACAGCGGCTCAAGAACTAATGATCCAGCAGTTGGTGGCGGCCCAACTGCAGTGCAACAAA
CGCTCCTTCTCCGACCAGCCCAAAGTCACGCCCTGGCCCCTGGGCGCAGACCCCCAGTCC
CGAGATGCCCGCCAGCAACGCTTTGCCCACTTCACGGAGCTGGCCATCATCTCAGTCCAG
GAGATCGTGGACTTCGCTAAGCAAGTGCCTGGTTTCCTGCAGCTGGGCCGGGAGGACCAG
ATCGCCCTCCTGAAGGCATCCACTATCGAGATCATGCTGCTAGAGACAGCCAGGCGCTAC
AACCACGAGACAGAGTGTATCACCTTCTTGAAGGACTTCACCTACAGCAAGGACGACTTC
CACCGTGCAGGCCTGCAGGTGGAGTTCATCAACCCCATCTTCGAGTTCTCGCGGGCCATG
CGGCGGCTGGGCCTGGACGACGCTGAGTACGCCCTGCTCATCGCCATCAACATCTTCTCG
GCCGACCGGCCCAACGTGCAGGAGCCGGGCCGCGTGGAGGCGTTGCAGCAGCCCTACGTG
GAGGCGCTGCTGTCCTACACGCGCATCAAGAGGCCGCAGGACCAGCTGCGCTTCCCGCGC
ATGCTCATGAAGCTGGTGAGCCTGCGCACGCTGAGCTCTGTGCACTCGGAGCAGGTCTTC
GCCTTGCGGCTCCAGGACAAGAAGCTGCCGCCTCTGCTGTCGGAGATCTGGGACGTCCAC
GAGTGA
PF00104
Hormone_recep
PF00105
zf-C4
component
nucleus
component
organelle
component
membrane-bound organelle
component
intracellular membrane-bound organelle
function
receptor activity
function
nucleic acid binding
function
steroid hormone receptor activity
function
transcription factor activity
function
ligand-dependent nuclear receptor activity
function
DNA binding
function
binding
function
signal transducer activity
process
regulation of transcription
process
regulation of transcription, DNA-dependent
process
regulation of biological process
process
regulation of physiological process
process
regulation of metabolism
process
regulation of cellular metabolism
process
regulation of nucleobase, nucleoside, nucleotide and nucleic acid metabolism
"
|
| owl:sameAs |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines/drugbank_small.nt
The resource does not appear as an object