Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB08472"
| Predicate | Value (sorted: none) |
|---|---|
| rdf:type | |
| rdfs:label |
"(3R)-N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine"
|
| drugbank:description |
"
experimental
This compound belongs to the phenylpropylamines. These are compounds containing a phenylpropylamine moiety, which consists of a phenyl group substituted at the third carbon by an propan-1-amine.
Phenylpropylamines
Organic Compounds
Benzenoids
Benzene and Substituted Derivatives
Phenylpropylamines
Benzylethers
Phenol Ethers
Alkyl Aryl Ethers
Dialkylamines
Polyamines
Alkyl Fluorides
Organofluorides
phenol ether
alkyl aryl ether
polyamine
ether
secondary aliphatic amine
secondary amine
organohalogen
organofluoride
amine
alkyl halide
alkyl fluoride
organonitrogen compound
logP
4.09
ALOGPS
logS
-5.3
ALOGPS
Water Solubility
1.70e-03 g/l
ALOGPS
logP
4.17
ChemAxon
IUPAC Name
methyl[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amine
ChemAxon
Traditional IUPAC Name
methyl[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amine
ChemAxon
Molecular Weight
309.3261
ChemAxon
Monoisotopic Weight
309.134048818
ChemAxon
SMILES
[H][C@](CCNC)(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1
ChemAxon
Molecular Formula
C17H18F3NO
ChemAxon
InChI
InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3/t16-/m1/s1
ChemAxon
InChIKey
InChIKey=RTHCYVBBDHJXIQ-MRXNPFEDSA-N
ChemAxon
Polar Surface Area (PSA)
21.26
ChemAxon
Refractivity
80.37
ChemAxon
Polarizability
30.32
ChemAxon
Rotatable Bond Count
7
ChemAxon
H Bond Acceptor Count
2
ChemAxon
H Bond Donor Count
1
ChemAxon
pKa (strongest basic)
9.8
ChemAxon
Physiological Charge
1
ChemAxon
Number of Rings
2
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
1548970
PubChem Substance
99444943
ChemSpider
1265981
PDB
RFX
BE0003930
Transporter
Aquifex aeolicus (strain VF5)
# 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
Transporter
Involved in neurotransmitter:sodium symporter activity
snf
None
9.17
57407.5
Aquifex aeolicus (strain VF5)
GeneCards
snf
GenBank Gene Database
AE000657
GenBank Protein Database
2982776
UniProtKB
O67854
UniProt Accession
O67854_AQUAE
>Transporter
MEVKREHWATRLGLILAMAGNAVGLGNFLRFPVQAAENGGGAFMIPYIIAFLLVGIPLMW
IEWAMGRYGGAQGHGTTPAIFYLLWRNRFAKILGVFGLWIPLVVAIYYVYIESWTLGFAI
KFLVGLVPEPPPNATDPDSILRPFKEFLYSYIGVPKGDEPILKPSLFAYIVFLITMFINV
SILIRGISKGIERFAKIAMPTLFILAVFLVIRVFLLETPNGTAADGLNFLWTPDFEKLKD
PGVWIAAVGQIFFTLSLGFGAIITYASYVRKDQDIVLSGLTAATLNEKAEVILGGSISIP
AAVAFFGVANAVAIAKAGAFNLGFITLPAIFSQTAGGTFLGFLWFFLLFFAGLTSSIAIM
QPMIAFLEDELKLSRKHAVLWTAAIVFFSAHLVMFLNKSLDEMDFWAGTIGVVFFGLTEL
IIFFWIFGADKAWEEINRGGIIKVPRIYYYVMRYITPAFLAVLLVVWAREYIPKIMEETH
WTVWITRFYIIGLFLFLTFLVFLAERRRNHESA
>2100 bp
ATGGCGAGAGAGGTGCCTATAGAGAAATTGAGAAACATAGGTATAGTTGCTCACATTGAC
GCGGGTAAAACTACGACTACCGAGAGAATTCTCTATTACACGGGTAAGACTTACAAGATA
GGTGAAGTTCACGAAGGTGCTGCAACGATGGACTGGATGCCCCAGGAAAAGGAAAGAGGT
ATAACCATAACCGTTGCAACGACCGCATGTTATTGGACGAGAAACGGGGAGAGGTATCAA
ATAAACATAATTGACACACCCGGACACGTTGACTTCTCCGTTGAAGTTGTACGTTCCATG
AAAGTTCTCGACGGAATAGTTTTCATATTCTCCGCGGTTGAAGGTGTGCAACCTCAGTCC
GAAGCAAACTGGAGATGGGCGGACAGGTTCCAAGTTCCGAGGATAGCCTTCATAAACAAG
ATGGACCGTCTGGGTGCGGATTTTTACAGAGTGTTTAAGGAAATAGAAGAAAAGCTAACC
ATAAAGCCCGTTGCCATTCAAATACCCCTGGGAGCGGAGGACCAGTTTGAAGGTGTTATA
GATCTAATGGAAATGAAGGCAATAAGGTGGCTCGAAGAAACCCTCGGAGCTAAATACGAA
GTAGTAGACATTCCTCCAGAATACCAGGAAAAGGCTCAAGAATGGCGCGAAAAGATGATA
GAAACCATCGTAGAAACCGACGACGAGTTAATGGAAAAGTACTTAGAAGGACAGGAAATA
TCTATAGATGAACTAAGAAAAGCTTTAAGAAAGGCAACAATAGAGAGAAAGCTCGTTCCC
GTTCTTTGCGGTTCTGCATTCAAGAACAAAGGTGTTCAACCCCTTCTTGACGCAGTTATA
GATTACCTGCCTTCTCCTATAGACCTTCCTCCCGTTAAGGGGACAAATCCCAAGACCGGG
GAAGAAGAGGTCAGACACCCCTCTGACGACGAACCCTTCTGCGCTTACGCCTTTAAGGTT
ATGTCCGACCCGTATGCCGGACAACTTACCTACATCAGAGTGTTCTCAGGAACGCTAAAA
GCGGGTTCTTACGTCTACAACGCAACCAAGGACGAAAAGCAAAGGGCTGGAAGACTTCTT
CTCATGCACGCGAACTCCAGAGAGGAAATACAGCAGGTTTCCGCGGGTGAAATTTGTGCA
GTTGTAGGACTAGACGCCGCAACGGGTGATACTCTCTGTGATGAAAAGCACCCCATAATC
CTTGAAAAGCTTGAATTCCCTGACCCCGTTATATCTATGGCTATAGAGCCAAAGACCAAG
AAGGACCAAGAAAAACTCTCACAAGTTCTCAACAAGTTCATGAAAGAGGATCCAACCTTC
AGGGCAACAACCGATCCCGAAACTGGTCAGATACTCATACACGGAATGGGTGAGCTCCAC
CTCGAAATAATGGTTGACAGAATGAAGAGGGAATACGGAATTGAAGTGAACGTCGGTAAA
CCGCAGGTTGCTTACAAGGAAACCATCAGGAAAAAGGCAATTGGTGAGGGTAAGTTCATC
AAGCAAACTGGTGGTAGAGGGCAGTACGGTCACGCGATAATCGAAATCGAACCCCTCCCC
AGAGGTGCGGGATTTGAATTCATAGACGACATTCACGGAGGAGTTATCCCCAAAGAATTC
ATACCCTCCGTTGAGAAGGGTGTAAAGGAAGCTATGCAAAACGGAATTCTCGCAGGATAC
CCCGTTGTTGACGTTAGAGTTAGACTCTTTGACGGTTCTTACCACGAAGTTGACTCTTCG
GACATAGCATTCCAGGTTGCGGGTTCCTTGGCATTCAAAGATGCAGCCAAAAAGGCAGAT
CCCGTTCTTCTGGAACCCATAATGGAAGTTGAAGTGGAAACTCCCGAAAAGTACGTGGGT
GACGTTATAGGTGACCTTAACTCCAGAAGAGGAAAGATTATGGGAATGGAAAACAAGGGA
GTTATAACAGTCATAAAGGCTCACGTTCCCCTCGCAGAGATGTTCGGATACGCTACGACG
CTCAGGAGCTTGACACAAGGTAGGGGAACCTTTATAATGAAATTTTCCCACTACGACGAA
GTTCCGCAGCAAATTGCGGAAAAGATTATCGGCGAAAGAATGGCCGGTAAGAGCTCTTAA
PF00209
SNF
component
cell
component
intrinsic to membrane
component
integral to membrane
component
membrane
component
integral to plasma membrane
function
transporter activity
function
neurotransmitter transporter activity
function
neurotransmitter:sodium symporter activity
process
transport
process
neurotransmitter transport
process
physiological process
process
cellular physiological process
"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object