Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB08418"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"(4aS,4bR,10bS,12aS)-12a-methyl-1,3-dioxo-2-(pyridin-3-ylmethyl)-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydronaphtho[2,1-f]isoquinolin-8-yl sulfamate"
|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene.
Phenanthrenes and Derivatives
Organic Compounds
Benzenoids
Phenanthrenes and Derivatives
Isoquinolones and Derivatives
Tetralins
Piperidinediones
Delta Lactams
Pyridines and Derivatives
Benzene and Substituted Derivatives
N-substituted Carboxylic Acid Imides
Organic Sulfites
Sulfuric Acid Amide Esters
Tertiary Carboxylic Acid Amides
Tertiary Amines
Carboxylic Acids
Polyamines
isoquinolone
tetralin
piperidinedione
delta-lactam
piperidinone
pyridine
piperidine
carboxylic acid imide, n-substituted
sulfuric acid amide ester
benzene
tertiary carboxylic acid amide
carboxylic acid imide
sulfuric acid derivative
organic sulfite
carboxamide group
tertiary amine
lactam
carboxylic acid derivative
polyamine
carboxylic acid
amine
organonitrogen compound
logP
2.65
ALOGPS
logS
-4.2
ALOGPS
Water Solubility
2.87e-02 g/l
ALOGPS
logP
2.4
ChemAxon
IUPAC Name
(1R,2S,7S,10S)-7-methyl-4,6-dioxo-5-(pyridin-3-ylmethyl)-5-azatetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadeca-11(16),12,14-trien-14-yl sulfamate
ChemAxon
Traditional IUPAC Name
(1R,2S,7S,10S)-7-methyl-4,6-dioxo-5-(pyridin-3-ylmethyl)-5-azatetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadeca-11(16),12,14-trien-14-yl sulfamate
ChemAxon
Molecular Weight
469.553
ChemAxon
Monoisotopic Weight
469.167141679
ChemAxon
SMILES
[H][C@]12CC[C@]3(C)C(=O)N(CC4=CC=CN=C4)C(=O)C[C@@]3([H])[C@]1([H])CCC1=C2C=CC(OS(N)(=O)=O)=C1
ChemAxon
Molecular Formula
C24H27N3O5S
ChemAxon
InChI
InChI=1S/C24H27N3O5S/c1-24-9-8-19-18-7-5-17(32-33(25,30)31)11-16(18)4-6-20(19)21(24)12-22(28)27(23(24)29)14-15-3-2-10-26-13-15/h2-3,5,7,10-11,13,19-21H,4,6,8-9,12,14H2,1H3,(H2,25,30,31)/t19-,20-,21+,24+/m1/s1
ChemAxon
InChIKey
InChIKey=LSJKARAMQNGZDF-YOEKFXIASA-N
ChemAxon
Polar Surface Area (PSA)
119.66
ChemAxon
Refractivity
121.2
ChemAxon
Polarizability
49.05
ChemAxon
Rotatable Bond Count
4
ChemAxon
H Bond Acceptor Count
6
ChemAxon
H Bond Donor Count
1
ChemAxon
pKa (strongest acidic)
10.85
ChemAxon
pKa (strongest basic)
4.81
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
5
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
9912519
PubChem Substance
99444889
ChemSpider
8088170
PDB
POF
BE0000322
Carbonic anhydrase 2
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
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
lyase activity
function
ion binding
function
cation binding
function
transition metal ion binding
function
zinc ion binding
function
carbon-oxygen lyase activity
function
binding
function
hydro-lyase activity
function
carbonate dehydratase activity
function
catalytic activity
process
physiological process
process
one-carbon compound metabolism
process
metabolism
process
cellular metabolism
"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object