Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB08567"
| Predicate | Value (sorted: none) |
|---|---|
| rdfs:label |
"(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine"
|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the tametralines. These are compounds containing a tametraline moiety, which consists of a tetrahydronaphthalene linked to a phenyl group to form N-methyl-4-phenyl-1,2,3,4-tetrahydronaphthalen-1-amine skeleton.
Tametralines
Organic Compounds
Benzenoids
Tetralins
Tametralines
Dichlorobenzenes
Aryl Chlorides
Polyamines
Dialkylamines
Organochlorides
1,2-dichlorobenzene
chlorobenzene
benzene
aryl chloride
aryl halide
secondary amine
polyamine
secondary aliphatic amine
organohalogen
organonitrogen compound
amine
organochloride
logP
5.06
ALOGPS
logS
-6.3
ALOGPS
Water Solubility
1.45e-04 g/l
ALOGPS
logP
5.15
ChemAxon
IUPAC Name
(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
ChemAxon
Traditional IUPAC Name
sertraline
ChemAxon
Molecular Weight
306.23
ChemAxon
Monoisotopic Weight
305.073804963
ChemAxon
SMILES
[H][C@@]1(CC[C@@]([H])(C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12)NC
ChemAxon
Molecular Formula
C17H17Cl2N
ChemAxon
InChI
InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1
ChemAxon
InChIKey
InChIKey=VGKDLMBJGBXTGI-SJCJKPOMSA-N
ChemAxon
Polar Surface Area (PSA)
12.03
ChemAxon
Refractivity
85.74
ChemAxon
Polarizability
32.45
ChemAxon
Rotatable Bond Count
2
ChemAxon
H Bond Acceptor Count
1
ChemAxon
H Bond Donor Count
1
ChemAxon
pKa (strongest basic)
9.85
ChemAxon
Physiological Charge
1
ChemAxon
Number of Rings
3
ChemAxon
Bioavailability
1
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
68617
PubChem Substance
99445038
ChemSpider
61881
PDB
SRE
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