Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB07798"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"(3R)-3-(FLUOROMETHYL)-N-(3,3,3-TRIFLUOROPROPYL)-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
Benzenesulfonamides
Sulfonamides
Sulfonyls
Polyamines
Dialkylamines
Organofluorides
Alkyl Fluorides
benzene
sulfonyl
sulfonic acid derivative
sulfonamide
secondary amine
secondary aliphatic amine
polyamine
organonitrogen compound
amine
organofluoride
organohalogen
alkyl halide
alkyl fluoride
logP
1.02
ALOGPS
logS
-3.2
ALOGPS
Water Solubility
2.03e-01 g/l
ALOGPS
logP
1.69
ChemAxon
IUPAC Name
(3R)-3-(fluoromethyl)-N-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
ChemAxon
Traditional IUPAC Name
(3R)-3-(fluoromethyl)-N-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
ChemAxon
Molecular Weight
340.337
ChemAxon
Monoisotopic Weight
340.086861276
ChemAxon
SMILES
[H][C@]1(CF)CC2=CC=C(C=C2CN1)S(=O)(=O)NCCC(F)(F)F
ChemAxon
Molecular Formula
C13H16F4N2O2S
ChemAxon
InChI
InChI=1S/C13H16F4N2O2S/c14-7-11-5-9-1-2-12(6-10(9)8-18-11)22(20,21)19-4-3-13(15,16)17/h1-2,6,11,18-19H,3-5,7-8H2/t11-/m1/s1
ChemAxon
InChIKey
InChIKey=BBUDQLKRZPRPFD-LLVKDONJSA-N
ChemAxon
Polar Surface Area (PSA)
58.2
ChemAxon
Refractivity
73.84
ChemAxon
Polarizability
29.7
ChemAxon
Rotatable Bond Count
5
ChemAxon
H Bond Acceptor Count
3
ChemAxon
H Bond Donor Count
2
ChemAxon
pKa (strongest acidic)
9.69
ChemAxon
pKa (strongest basic)
7.21
ChemAxon
Physiological Charge
1
ChemAxon
Number of Rings
2
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
11349402
PubChem Substance
99444269
ChemSpider
9524339
PDB
FTS
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