Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB04081"
| Predicate | Value (sorted: none) |
|---|---|
| rdfs:label |
"(4s-Trans)-4-(Methylamino)-5,6-Dihydro-6-Methyl-4h-Thieno(2,3-B)Thiopyran-2-Sulfonamide-7,7-Dioxide"
|
| ns1:description |
"
experimental
This compound belongs to the thiopyrans. These are compounds containing a six-member aliphatic heterocycle made up of one sulfur atom and five carbon atoms.
Thiopyrans
Organic Compounds
Heterocyclic Compounds
Thiopyrans
Thiophenes
Sulfonamides
Sulfones
Sulfoxides
Polyamines
Dialkylamines
sulfonyl
sulfonamide
thiophene
sulfonic acid derivative
sulfone
sulfoxide
polyamine
secondary amine
secondary aliphatic amine
amine
organonitrogen compound
logP
-0.59
ALOGPS
logS
-2.5
ALOGPS
Water Solubility
1.08e+00 g/l
ALOGPS
logP
-0.51
ChemAxon
IUPAC Name
(2S,4R)-2-methyl-4-(methylamino)-1,1-dioxo-2H,3H,4H-1$l^{6},7-thieno[2,3-b][1$l^{6}]thiopyran-6-sulfonamide
ChemAxon
Traditional IUPAC Name
(2S,4R)-2-methyl-4-(methylamino)-1,1-dioxo-2H,3H,4H-1$l^{6},7-thieno[2,3-b][1$l^{6}]thiopyran-6-sulfonamide
ChemAxon
Molecular Weight
310.413
ChemAxon
Monoisotopic Weight
310.011569016
ChemAxon
SMILES
CN[C@@H]1C[C@H](C)S(=O)(=O)C2=C1C=C(S2)S(N)(=O)=O
ChemAxon
Molecular Formula
C9H14N2O4S3
ChemAxon
InChI
InChI=1S/C9H14N2O4S3/c1-5-3-7(11-2)6-4-8(18(10,14)15)16-9(6)17(5,12)13/h4-5,7,11H,3H2,1-2H3,(H2,10,14,15)/t5-,7+/m0/s1
ChemAxon
InChIKey
InChIKey=PYXFWOIZPYXNRU-CAHLUQPWSA-N
ChemAxon
Polar Surface Area (PSA)
106.33
ChemAxon
Refractivity
67.71
ChemAxon
Polarizability
29.35
ChemAxon
Rotatable Bond Count
2
ChemAxon
H Bond Acceptor Count
5
ChemAxon
H Bond Donor Count
2
ChemAxon
pKa (strongest acidic)
8.18
ChemAxon
pKa (strongest basic)
7.13
ChemAxon
Physiological Charge
1
ChemAxon
Number of Rings
2
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
PubChem Compound
46936881
PubChem Substance
46506440
PDB
MTS
BE0000322
Carbonic anhydrase 2
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
Carbonic anhydrase 2
Inorganic ion transport and metabolism
Reversible hydration of carbon dioxide
CA2
8q22
Cytoplasm
None
7.47
29115.0
Human
HUGO Gene Nomenclature Committee (HGNC)
HGNC:1373
GenAtlas
CA2
GeneCards
CA2
GenBank Gene Database
M77181
GenBank Protein Database
179780
UniProtKB
P00918
UniProt Accession
CAH2_HUMAN
CA-II
Carbonate dehydratase II
Carbonic anhydrase C
Carbonic anhydrase II
EC 4.2.1.1
>Carbonic anhydrase 2
SHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILN
NGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLV
HWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPR
GLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMV
DNWRPAQPLKNRQIKASFK
>783 bp
ATGTCCCATCACTGGGGGTACGGCAAACACAACGGACCTGAGCACTGGCATAAGGACTTC
CCCATTGCCAAGGGAGAGCGCCAGTCCCCTGTTGACATCGACACTCATACAGCCAAGTAT
GACCCTTCCCTGAAGCCCCTGTCTGTTTCCTATGATCAAGCAACTTCCCTGAGGATCCTC
AACAATGGTCATGCTTTCAACGTGGAGTTTGATGACTCTCAGGACAAAGCAGTGCTCAAG
GGAGGACCCCTGGATGGCACTTACAGATTGATTCAGTTTCACTTTCACTGGGGTTCACTT
GATGGACAAGGTTCAGAGCATACTGTGGATAAAAAGAAATATGCTGCAGAACTTCACTTG
GTTCACTGGAACACCAAATATGGGGATTTTGGGAAAGCTGTGCAGCAACCTGATGGACTG
GCCGTTCTAGGTATTTTTTTGAAGGTTGGCAGCGCTAAACCGGGCCTTCAGAAAGTTGTT
GATGTGCTGGATTCCATTAAAACAAAGGGCAAGAGTGCTGACTTCACTAACTTCGATCCT
CGTGGCCTCCTTCCTGAATCCTTGGATTACTGGACCTACCCAGGCTCACTGACCACCCCT
CCTCTTCTGGAATGTGTGACCTGGATTGTGCTCAAGGAACCCATCAGCGTCAGCAGCGAG
CAGGTGTTGAAATTCCGTAAACTTAACTTCAATGGGGAGGGTGAACCCGAAGAACTGATG
GTGGACAACTGGCGCCCAGCTCAGCCACTGAAGAACAGGCAAATCAAAGCTTCCTTCAAA
TAA
PF00194
Carb_anhydrase
function
carbon-oxygen lyase activity
function
binding
function
hydro-lyase activity
function
carbonate dehydratase activity
function
catalytic activity
function
lyase activity
function
ion binding
function
cation binding
function
transition metal ion binding
function
zinc ion binding
process
physiological process
process
one-carbon compound metabolism
process
metabolism
process
cellular metabolism
"
|
| rdf:type | |
| 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