Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB07666"
| Predicate | Value (sorted: none) |
|---|---|
| drugbank:description |
"
experimental
This compound belongs to the phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond.
Phenylpyrimidines
Organic Compounds
Heterocyclic Compounds
Diazines
Pyrimidines and Pyrimidine Derivatives
Phenylpyrrolidines
Aminopyrimidines and Derivatives
Fluorobenzenes
Aryl Fluorides
Pyrroles
Sulfones
Sulfoxides
Tertiary Amines
Polyamines
Monoalkylamines
Organofluorides
aminopyrimidine
fluorobenzene
aryl halide
aryl fluoride
benzene
sulfone
pyrrole
sulfonyl
pyrrolidine
tertiary amine
sulfoxide
polyamine
organofluoride
organohalogen
primary amine
amine
primary aliphatic amine
organonitrogen compound
logP
2.26
ALOGPS
logS
-4.5
ALOGPS
Water Solubility
1.51e-02 g/l
ALOGPS
logP
2.82
ChemAxon
IUPAC Name
(3R,4S)-1-[6-(3-methanesulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
ChemAxon
Traditional IUPAC Name
(3R,4S)-1-[6-(3-methanesulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
ChemAxon
Molecular Weight
448.461
ChemAxon
Monoisotopic Weight
448.118081177
ChemAxon
SMILES
[H][C@]1(N)CN(C[C@]1([H])C1=CC(F)=C(F)C=C1F)C1=CC(=NC=N1)C1=CC(=CC=C1)S(C)(=O)=O
ChemAxon
Molecular Formula
C21H19F3N4O2S
ChemAxon
InChI
InChI=1S/C21H19F3N4O2S/c1-31(29,30)13-4-2-3-12(5-13)20-8-21(27-11-26-20)28-9-15(19(25)10-28)14-6-17(23)18(24)7-16(14)22/h2-8,11,15,19H,9-10,25H2,1H3/t15-,19+/m1/s1
ChemAxon
InChIKey
InChIKey=OAWGQHXWGXOUKV-BEFAXECRSA-N
ChemAxon
Polar Surface Area (PSA)
89.18
ChemAxon
Refractivity
111.91
ChemAxon
Polarizability
43.04
ChemAxon
Rotatable Bond Count
4
ChemAxon
H Bond Acceptor Count
6
ChemAxon
H Bond Donor Count
1
ChemAxon
pKa (strongest acidic)
19.69
ChemAxon
pKa (strongest basic)
9.44
ChemAxon
Physiological Charge
1
ChemAxon
Number of Rings
4
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
16750059
PubChem Substance
99444137
ChemSpider
20581178
PDB
DLI
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
"
|
| rdf:type | |
| rdfs:label |
"(3R,4S)-1-{6-[3-(METHYLSULFONYL)PHENYL]PYRIMIDIN-4-YL}-4-(2,4,5-TRIFLUOROPHENYL)PYRROLIDIN-3-AMINE"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object