Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB08469"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"tert-butyl 4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxylate"
|
| rdf:type | |
| ns1:description |
"
experimental
This compound belongs to the piperidinecarboxylic acids. These are compounds containing a piperidine ring which bears a carboxylic acid group.
Piperidinecarboxylic Acids
Organic Compounds
Heterocyclic Compounds
Piperidines
Piperidinecarboxylic Acids and Derivatives
Thiophenes
Oxadiazoles
Tertiary Amines
Carbamic Acids and Derivatives
Ethers
Polyamines
thiophene
oxadiazole
azole
carbamic acid derivative
tertiary amine
polyamine
ether
amine
organonitrogen compound
logP
3.77
ALOGPS
logS
-3.7
ALOGPS
Water Solubility
6.87e-02 g/l
ALOGPS
logP
3.26
ChemAxon
IUPAC Name
tert-butyl 4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
ChemAxon
Traditional IUPAC Name
tert-butyl 4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
ChemAxon
Molecular Weight
335.421
ChemAxon
Monoisotopic Weight
335.130362243
ChemAxon
SMILES
CC(C)(C)OC(=O)N1CCC(CC1)C1=NC(=NO1)C1=CC=CS1
ChemAxon
Molecular Formula
C16H21N3O3S
ChemAxon
InChI
InChI=1S/C16H21N3O3S/c1-16(2,3)21-15(20)19-8-6-11(7-9-19)14-17-13(18-22-14)12-5-4-10-23-12/h4-5,10-11H,6-9H2,1-3H3
ChemAxon
InChIKey
InChIKey=METBQPRXNZHZMB-UHFFFAOYSA-N
ChemAxon
Polar Surface Area (PSA)
68.46
ChemAxon
Refractivity
98.84
ChemAxon
Polarizability
36.66
ChemAxon
Rotatable Bond Count
4
ChemAxon
H Bond Acceptor Count
3
ChemAxon
H Bond Donor Count
0
ChemAxon
pKa (strongest basic)
-3.3
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
3
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
18690028
PubChem Substance
99444940
ChemSpider
13704102
PDB
RF1
BE0002743
HTH-type transcriptional regulator EthR
Mycobacterium tuberculosis
# 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
HTH-type transcriptional regulator EthR
Involved in DNA binding
ethR
Cytoplasmic
None
4.93
23757.0
Mycobacterium tuberculosis
GenBank Gene Database
BX842584
UniProtKB
P96222
UniProt Accession
ETHR_MYCTU
TETR-FAMILY) ETHR
Transcriptional regulator, TetR family
>TRANSCRIPTIONAL REGULATORY REPRESSOR PROTEIN
MTTSAASQASLPRGRRTARPSGDDRELAILATAENLLEDRPLADISVDDLAKGAGISRPT
FYFYFPSKEAVLLTLLDRVVNQADMALQTLAENPADTDRENMWRTGINVFFETFGSHKAV
TRAGQAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHELATALNLMNE
RTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGENR
>651 bp
GTGACCACCTCCGCGGCCAGTCAGGCTTCGCTGCCTAGGGGCCGGCGCACCGCGCGGCCG
TCCGGCGACGATCGTGAACTGGCGATCCTCGCCACCGCCGAGAACCTTCTCGAGGACCGT
CCGCTGGCCGATATCTCGGTCGACGATCTGGCCAAGGGCGCCGGTATCTCGAGGCCGACG
TTCTACTTCTATTTCCCATCCAAGGAAGCGGTGCTGCTGACCCTGCTGGACCGGGTGGTC
AATCAAGCCGACATGGCCCTACAGACCCTTGCCGAGAATCCCGCCGACACCGACCGCGAG
AACATGTGGCGCACCGGGATCAACGTGTTCTTCGAGACATTCGGGTCGCACAAGGCGGTA
ACCCGAGCCGGTCAGGCCGCCAGGGCAACCAGTGTCGAAGTCGCCGAACTGTGGTCGACG
TTTATGCAGAAGTGGATCGCCTACACGGCCGCCGTGATCGACGCCGAACGCGACCGAGGC
GCGGCGCCGCGCACCCTGCCGGCCCATGAACTGGCCACAGCGCTCAACCTGATGAACGAG
CGGACGCTGTTCGCGTCATTCGCCGGCGAACAGCCCTCGGTGCCGGAAGCCCGCGTGCTG
GATACGCTGGTGCACATCTGGGTGACCAGCATTTACGGCGAGAACCGCTAA
PF00440
TetR_N
function
binding
function
nucleic acid binding
function
transcription factor activity
function
DNA binding
process
regulation of metabolism
process
regulation of cellular metabolism
process
regulation of nucleobase, nucleoside, nucleotide and nucleic acid metabolism
process
regulation of transcription
process
regulation of transcription, DNA-dependent
process
regulation of biological process
process
regulation of physiological process
"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines/drugbank_small.nt
The resource does not appear as an object