Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB08128"
| Predicate | Value (sorted: none) |
|---|---|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.
Tetralins
Organic Compounds
Benzenoids
Tetralins
Indanes
Benzene and Substituted Derivatives
Polyamines
Monoalkylamines
Organofluorides
Alkyl Fluorides
benzene
polyamine
organonitrogen compound
amine
primary amine
primary aliphatic amine
organofluoride
organohalogen
alkyl halide
alkyl fluoride
logP
3.09
ALOGPS
logS
-2.7
ALOGPS
Water Solubility
4.51e-01 g/l
ALOGPS
logP
2.63
ChemAxon
IUPAC Name
(1R,8S,11S)-3-(trifluoromethyl)tricyclo[6.2.1.0^{2,7}]undeca-2(7),3,5-trien-11-amine
ChemAxon
Traditional IUPAC Name
(1R,8S,11S)-3-(trifluoromethyl)tricyclo[6.2.1.0^{2,7}]undeca-2(7),3,5-trien-11-amine
ChemAxon
Molecular Weight
227.2256
ChemAxon
Monoisotopic Weight
227.092184004
ChemAxon
SMILES
[H][C@]12CC[C@]([H])(C3=C(C=CC=C13)C(F)(F)F)[C@@]2([H])N
ChemAxon
Molecular Formula
C12H12F3N
ChemAxon
InChI
InChI=1S/C12H12F3N/c13-12(14,15)9-3-1-2-6-7-4-5-8(10(6)9)11(7)16/h1-3,7-8,11H,4-5,16H2/t7-,8+,11-/m0/s1
ChemAxon
InChIKey
InChIKey=HHIJEPNAHYLKPE-RNSXUZJQSA-N
ChemAxon
Polar Surface Area (PSA)
26.02
ChemAxon
Refractivity
55.38
ChemAxon
Polarizability
20.87
ChemAxon
Rotatable Bond Count
1
ChemAxon
H Bond Acceptor Count
1
ChemAxon
H Bond Donor Count
1
ChemAxon
pKa (strongest basic)
9.94
ChemAxon
Physiological Charge
1
ChemAxon
Number of Rings
3
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
46937127
PubChem Substance
99444599
PDB
LT3
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
"
|
| rdfs:label |
"(1S,4R,9S)-5-(trifluoromethyl)-1,2,3,4-tetrahydro-1,4-methanonaphthalen-9-amine"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object