Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB07193"
Predicate | Value (sorted: none) |
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rdf:type | |
drugbank:description |
"
experimental
This compound belongs to the benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
Benzimidazoles
Organic Compounds
Heterocyclic Compounds
Benzimidazoles
Fluorobenzenes
Aryl Fluorides
N-substituted Imidazoles
Sulfones
Sulfoxides
Polyamines
Monoalkylamines
Organofluorides
fluorobenzene
aryl fluoride
aryl halide
benzene
n-substituted imidazole
sulfonyl
imidazole
sulfone
azole
sulfoxide
polyamine
organofluoride
organohalogen
amine
primary amine
primary aliphatic amine
organonitrogen compound
logP
1.8
ALOGPS
logS
-4
ALOGPS
Water Solubility
3.89e-02 g/l
ALOGPS
logP
1.86
ChemAxon
IUPAC Name
(11R,12R)-5-methanesulfonyl-11-(2,4,5-trifluorophenyl)-1,8-diazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8-tetraen-12-amine
ChemAxon
Traditional IUPAC Name
(11R,12R)-5-methanesulfonyl-11-(2,4,5-trifluorophenyl)-1,8-diazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8-tetraen-12-amine
ChemAxon
Molecular Weight
395.399
ChemAxon
Monoisotopic Weight
395.091532076
ChemAxon
SMILES
[H][C@]1(N)CN2C(C[C@]1([H])C1=C(F)C=C(F)C(F)=C1)=NC1=CC(=CC=C21)S(C)(=O)=O
ChemAxon
Molecular Formula
C18H16F3N3O2S
ChemAxon
InChI
InChI=1S/C18H16F3N3O2S/c1-27(25,26)9-2-3-17-16(4-9)23-18-6-11(15(22)8-24(17)18)10-5-13(20)14(21)7-12(10)19/h2-5,7,11,15H,6,8,22H2,1H3/t11-,15+/m1/s1
ChemAxon
InChIKey
InChIKey=HJJAYSSCWGUPKO-ABAIWWIYSA-N
ChemAxon
Polar Surface Area (PSA)
77.98
ChemAxon
Refractivity
94.04
ChemAxon
Polarizability
37.98
ChemAxon
Rotatable Bond Count
2
ChemAxon
H Bond Acceptor Count
4
ChemAxon
H Bond Donor Count
1
ChemAxon
pKa (strongest acidic)
19.67
ChemAxon
pKa (strongest basic)
8.86
ChemAxon
Physiological Charge
1
ChemAxon
Number of Rings
4
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
11710963
PubChem Substance
99443664
ChemSpider
9885685
PDB
677
BE0000854
Dipeptidyl peptidase 4
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
Dipeptidyl peptidase 4
Amino acid transport and metabolism
Removes N-terminal dipeptides sequentially from polypeptides having unsubstituted N-termini provided that the penultimate residue is proline. Plays a role in T-cell activation
DPP4
2q24.3
Cell membrane; single-pass type II membrane protein. Processed form:Secreted protein. Note=Also exis
7-28
5.92
88279.0
Human
HUGO Gene Nomenclature Committee (HGNC)
HGNC:3009
GenAtlas
DPP4
GeneCards
DPP4
GenBank Gene Database
U13735
GenBank Protein Database
535388
UniProtKB
P27487
UniProt Accession
DPP4_HUMAN
ADABP
Adenosine deaminase complexing protein 2
Dipeptidyl peptidase IV
DPP IV
EC 3.4.14.5
T-cell activation antigen CD26
TP103
>Dipeptidyl peptidase 4
MKTPWKVLLGLLGAAALVTIITVPVVLLNKGTDDATADSRKTYTLTDYLKNTYRLKLYSL
RWISDHEYLYKQENNILVFNAEYGNSSVFLENSTFDEFGHSINDYSISPDGQFILLEYNY
VKQWRHSYTASYDIYDLNKRQLITEERIPNNTQWVTWSPVGHKLAYVWNNDIYVKIEPNL
PSYRITWTGKEDIIYNGITDWVYEEEVFSAYSALWWSPNGTFLAYAQFNDTEVPLIEYSF
YSDESLQYPKTVRVPYPKAGAVNPTVKFFVVNTDSLSSVTNATSIQITAPASMLIGDHYL
CDVTWATQERISLQWLRRIQNYSVMDICDYDESSGRWNCLVARQHIEMSTTGWVGRFRPS
EPHFTLDGNSFYKIISNEEGYRHICYFQIDKKDCTFITKGTWEVIGIEALTSDYLYYISN
EYKGMPGGRNLYKIQLSDYTKVTCLSCELNPERCQYYSVSFSKEAKYYQLRCSGPGLPLY
TLHSSVNDKGLRVLEDNSALDKMLQNVQMPSKKLDFIILNETKFWYQMILPPHFDKSKKY
PLLLDVYAGPCSQKADTVFRLNWATYLASTENIIVASFDGRGSGYQGDKIMHAINRRLGT
FEVEDQIEAARQFSKMGFVDNKRIAIWGWSYGGYVTSMVLGSGSGVFKCGIAVAPVSRWE
YYDSVYTERYMGLPTPEDNLDHYRNSTVMSRAENFKQVEYLLIHGTADDNVHFQQSAQIS
KALVDVGVDFQAMWYTDEDHGIASSTAHQHIYTHMSHFIKQCFSLP
>2301 bp
ATGAAGACACCGTGGAAGGTTCTTCTGGGACTGCTGGGTGCTGCTGCGCTTGTCACCATC
ATCACCGTGCCCGTGGTTCTGCTGAACAAAGGCACAGATGATGCTACAGCTGACAGTCGC
AAAACTTACACTCTAACTGATTACTTAAAAAATACTTATAGACTGAAGTTATACTCCTTA
AGATGGATTTCAGATCATGAATATCTCTACAAACAAGAAAATAATATCTTGGTATTCAAT
GCTGAATATGGAAACAGCTCAGTTTTCTTGGAGAACAGTACATTTGATGAGTTTGGACAT
TCTATCAATGATTATTCAATATCTCCTGATGGGCAGTTTATTCTCTTAGAATACAACTAC
GTGAAGCAATGGAGGCATTCCTACACAGCTTCATATGACATTTATGATTTAAATAAAAGG
CAGCTGATTACAGAAGAGAGGATTCCAAACAACACACAGTGGGTCACATGGTCACCAGTG
GGTCATAAATTGGCATATGTTTGGAACAATGACATTTATGTTAAAATTGAACCAAATTTA
CCAAGTTACAGAATCACATGGACGGGGAAAGAAGATATAATATATAATGGAATAACTGAC
TGGGTTTATGAAGAGGAAGTCTTCAGTGCCTACTCTGCTCTGTGGTGGTCTCCAAACGGC
ACTTTTTTAGCATATGCCCAATTTAACGACACAGAAGTCCCACTTATTGAATACTCCTTC
TACTCTGATGAGTCACTGCAGTACCCAAAGACTGTACGGGTTCCATATCCAAAGGCAGGA
GCTGTGAATCCAACTGTAAAGTTCTTTGTTGTAAATACAGACTCTCTCAGCTCAGTCACC
AATGCAACTTCCATACAAATCACTGCTCCTGCTTCTATGTTGATAGGGGATCACTACTTG
TGTGATGTGACATGGGCAACACAAGAAAGAATTTCTTTGCAGTGGCTCAGGAGGATTCAG
AACTATTCGGTCATGGATATTTGTGACTATGATGAATCCAGTGGAAGATGGAACTGCTTA
GTGGCACGGCAACACATTGAAATGAGTACTACTGGCTGGGTTGGAAGATTTAGGCCTTCA
GAACCTCATTTTACCCTTGATGGTAATAGCTTCTACAAGATCATCAGCAATGAAGAAGGT
TACAGACACATTTGCTATTTCCAAATAGATAAAAAAGACTGCACATTTATTACAAAAGGC
ACCTGGGAAGTCATCGGGATAGAAGCTCTAACCAGTGATTATCTATACTACATTAGTAAT
GAATATAAAGGAATGCCAGGAGGAAGGAATCTTTATAAAATCCAACTTAGTGACTATACA
AAAGTGACATGCCTCAGTTGTGAGCTGAATCCGGAAAGGTGTCAGTACTATTCTGTGTCA
TTCAGTAAAGAGGCGAAGTATTATCAGCTGAGATGTTCCGGTCCTGGTCTGCCCCTCTAT
ACTCTACACAGCAGCGTGAATGATAAAGGGCTGAGAGTCCTGGAAGACAATTCAGCTTTG
GATAAAATGCTGCAGAATGTCCAGATGCCCTCCAAAAAACTGGACTTCATTATTTTGAAT
GAAACAAAATTTTGGTATCAGATGATCTTGCCTCCTCATTTTGATAAATCCAAGAAATAT
CCTCTACTATTAGATGTGTATGCAGGCCCATGTAGTCAAAAAGCAGACACTGTCTTCAGA
CTGAACTGGGCCACTTACCTTGCAAGCACAGAAAACATTATAGTAGCTAGCTTTGATGGC
AGAGGAAGTGGTTACCAAGGAGATAAGATCATGCATGCAATCAACAGAAGACTGGGAACA
TTTGAAGTTGAAGATCAAATTGAAGCAGCCAGACAATTTTCAAAAATGGGATTTGTGGAC
AACAAACGAATTGCAATTTGGGGCTGGTCATATGGAGGGTACGTAACCTCAATGGTCCTG
GGATCGGGAAGTGGCGTGTTCAAGTGTGGAATAGCCGTGGCGCCTGTATCCCGGTGGGAG
TACTATGACTCAGTGTACACAGAACGTTACATGGGTCTCCCAACTCCAGAAGACAACCTT
GACCATTACAGAAATTCAACAGTCATGAGCAGAGCTGAAAATTTTAAACAAGTTGAGTAC
CTCCTTATTCATGGAACAGCAGATGATAACGTTCACTTTCAGCAGTCAGCTCAGATCTCC
AAAGCCCTGGTCGATGTTGGAGTGGATTTCCAGGCAATGTGGTATACTGATGAAGACCAT
GGAATAGCTAGCAGCACAGCACACCAACATATATATACCCACATGAGCCACTTCATAAAA
CAATGTTTCTCTTTACCTTAG
PF00930
DPPIV_N
PF00326
Peptidase_S9
component
cell
component
membrane
function
peptidase activity
function
endopeptidase activity
function
serine-type endopeptidase activity
function
catalytic activity
function
serine-type peptidase activity
function
hydrolase activity
function
dipeptidyl-peptidase IV activity
function
prolyl oligopeptidase activity
process
protein metabolism
process
cellular protein metabolism
process
physiological process
process
proteolysis
process
metabolism
process
macromolecule metabolism
"
|
rdfs:label |
"(2R,3R)-7-(methylsulfonyl)-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-2-amine"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object