Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB07747"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"(3R)-N-(4-CHLOROPHENYL)-3-(HYDROXYMETHYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE"
|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the isoquinolines and derivatives. These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine.
Isoquinolines and Derivatives
Organic Compounds
Heterocyclic Compounds
Isoquinolines and Derivatives
Sulfanilides
Benzenesulfonamides
Chlorobenzenes
Aryl Chlorides
Sulfonamides
Sulfonyls
1,2-Aminoalcohols
Dialkylamines
Primary Alcohols
Polyamines
Organochlorides
chlorobenzene
aryl chloride
aryl halide
benzene
sulfonamide
sulfonic acid derivative
sulfonyl
1,2-aminoalcohol
secondary aliphatic amine
primary alcohol
polyamine
secondary amine
organohalogen
organochloride
amine
alcohol
organonitrogen compound
logP
1.22
ALOGPS
logS
-3.7
ALOGPS
Water Solubility
6.83e-02 g/l
ALOGPS
logP
1.39
ChemAxon
IUPAC Name
(3R)-N-(4-chlorophenyl)-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
ChemAxon
Traditional IUPAC Name
(3R)-N-(4-chlorophenyl)-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
ChemAxon
Molecular Weight
352.836
ChemAxon
Monoisotopic Weight
352.064840817
ChemAxon
SMILES
[H][C@]1(CO)CC2=CC=C(C=C2CN1)S(=O)(=O)NC1=CC=C(Cl)C=C1
ChemAxon
Molecular Formula
C16H17ClN2O3S
ChemAxon
InChI
InChI=1S/C16H17ClN2O3S/c17-13-2-4-14(5-3-13)19-23(21,22)16-6-1-11-7-15(10-20)18-9-12(11)8-16/h1-6,8,15,18-20H,7,9-10H2/t15-/m1/s1
ChemAxon
InChIKey
InChIKey=YTBGBMPLINFTBQ-OAHLLOKOSA-N
ChemAxon
Polar Surface Area (PSA)
78.43
ChemAxon
Refractivity
90.22
ChemAxon
Polarizability
34.68
ChemAxon
Rotatable Bond Count
3
ChemAxon
H Bond Acceptor Count
4
ChemAxon
H Bond Donor Count
3
ChemAxon
pKa (strongest acidic)
7.64
ChemAxon
pKa (strongest basic)
8.44
ChemAxon
Physiological Charge
1
ChemAxon
Number of Rings
3
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
9549217
PubChem Substance
99444218
ChemSpider
7828137
PDB
F83
BE0000865
Phenylethanolamine N-methyltransferase
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
Phenylethanolamine N-methyltransferase
Involved in methyltransferase activity
Converts noradrenaline to adrenaline
PNMT
17q21-q22
None
5.96
30855.0
Human
HUGO Gene Nomenclature Committee (HGNC)
HGNC:9160
GenAtlas
PNMT
GeneCards
PNMT
GenBank Gene Database
J03727
GenBank Protein Database
190142
UniProtKB
P11086
UniProt Accession
PNMT_HUMAN
EC 2.1.1.28
Noradrenaline N-methyltransferase
PNMTase
>Phenylethanolamine N-methyltransferase
MSGADRSPNAGAAPDSAPGQAAVASAYQRFEPRAYLRNNYAPPRGDLCNPNGVGPWKLRC
LAQTFATGEVSGRTLIDIGSGPTVYQLLSACSHFEDITMTDFLEVNRQELGRWLQEEPGA
FNWSMYSQHACLIEGKGECWQDKERQLRARVKRVLPIDVHQPQPLGAGSPAPLPADALVS
AFCLEAVSPDLASFQRALDHITTLLRPGGHLLLIGALEESWYLAGEARLTVVPVSEEEVR
EALVRSGYKVRDLRTYIMPAHLQTGVDDVKGVFFAWAQKVGL
>849 bp
ATGAGCGGCGCAGACCGTAGCCCCAATGCGGGCGCAGCCCCTGACTCGGCCCCGGGCCAG
GCGGCGGTGGCTTCGGCCTACCAGCGCTTCGAGCCGCGCGCCTACCTCCGCAACAACTAC
GCGCCCCCTCGCGGGGACCTGTGCAACCCGAACGGCGTCGGGCCGTGGAAGCTGCGCTGC
TTGGCGCAGACCTTCGCCACCGGTGAAGTGTCCGGACGCACCCTCATCGACATTGGTTCA
GGCCCCACCGTGTACCAGCTGCTCAGTGCCTGCAGCCACTTTGAGGACATCACCATGACA
GATTTCCTGGAGGTCAACCGCCAGGAGCTGGGGCGCTGGCTGCAGGAGGAGCCGGGGGCC
TTCAACTGGAGCATGTACAGCCAACATGCCTGCCTCATTGAGGGCAAGGGGGAATGCTGG
CAGGATAAGGAGCGCCAGCTGCGAGCCAGGGTGAAACGGGTCCTGCCCATCGACGTGCAC
CAGCCCCAGCCCCTGGGTGCTGGGAGCCCAGCTCCCCTGCCTGCTGACGCCCTGGTCTCT
GCCTTCTGCTTGGAGGCTGTGAGCCCAGATCTTGCCAGCTTTCAGCGGGCCCTGGACCAC
ATCACCACGCTGCTGAGGCCTGGGGGGCACCTCCTCCTCATCGGGGCCCTGGAGGAGTCG
TGGTACCTGGCTGGGGAGGCCAGGCTGACGGTGGTGCCAGTGTCTGAGGAGGAGGTGAGG
GAGGCCCTGGTGCGTAGTGGCTACAAGGTCCGGGACCTCCGCACCTATATCATGCCTGCC
CACCTTCAGACAGGCGTAGATGATGTCAAGGGCGTCTTCTTCGCCTGGGCTCAGAAGGTT
GGGCTGTGA
PF01234
NNMT_PNMT_TEMT
function
transferase activity, transferring one-carbon groups
function
methyltransferase activity
function
catalytic activity
function
transferase activity
"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object