Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB08037"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"(2S)-4-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-(hydroxymethyl)-N-methyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide"
|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the phenylpyrrolines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrroline ring through a CC or CN bond.
Phenylpyrrolines
Organic Compounds
Heterocyclic Compounds
Pyrrolines
Phenylpyrrolines
Pyrroline Carboxylic Acids and Derivatives
Fluorobenzenes
Aminopiperidines
Aryl Fluorides
Pyrroles
Tertiary Amines
Polyamines
Primary Alcohols
Organofluorides
Alkyl Fluorides
pyrroline carboxylic acid or derivative
fluorobenzene
4-aminopiperidine
piperidine
aryl fluoride
benzene
aryl halide
pyrrole
tertiary amine
polyamine
primary alcohol
organonitrogen compound
organohalogen
organofluoride
amine
alcohol
alkyl halide
alkyl fluoride
logP
3.4
ALOGPS
logS
-3.8
ALOGPS
Water Solubility
8.02e-02 g/l
ALOGPS
logP
2.93
ChemAxon
IUPAC Name
(2S)-4-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-(hydroxymethyl)-N-methyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide
ChemAxon
Traditional IUPAC Name
(2S)-4-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-(hydroxymethyl)-N-methyl-2-phenyl-5H-pyrrole-1-carboxamide
ChemAxon
Molecular Weight
459.5039
ChemAxon
Monoisotopic Weight
459.21336177
ChemAxon
SMILES
[H][C@@]1(F)CN(C)CC[C@]1([H])N(C)C(=O)N1CC(=C[C@@]1(CO)C1=CC=CC=C1)C1=CC(F)=CC=C1F
ChemAxon
Molecular Formula
C25H28F3N3O2
ChemAxon
InChI
InChI=1S/C25H28F3N3O2/c1-29-11-10-23(22(28)15-29)30(2)24(33)31-14-17(20-12-19(26)8-9-21(20)27)13-25(31,16-32)18-6-4-3-5-7-18/h3-9,12-13,22-23,32H,10-11,14-16H2,1-2H3/t22-,23+,25-/m1/s1
ChemAxon
InChIKey
InChIKey=MYBGWENAVMIGMM-GIFXNVAJSA-N
ChemAxon
Polar Surface Area (PSA)
47.02
ChemAxon
Refractivity
121.21
ChemAxon
Polarizability
46.17
ChemAxon
Rotatable Bond Count
4
ChemAxon
H Bond Acceptor Count
3
ChemAxon
H Bond Donor Count
1
ChemAxon
pKa (strongest acidic)
14.61
ChemAxon
pKa (strongest basic)
6.98
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
4
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
11655511
PubChem Substance
99444508
ChemSpider
9830249
PDB
K30
BE0001852
Kinesin-like protein KIF11
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
Kinesin-like protein KIF11
Replication, recombination and repair
Motor protein required for establishing a bipolar spindle. Blocking of KIF11 prevents centrosome migration and arrest cells in mitosis with monoastral microtubule arrays
KIF11
10q24.1
None
5.36
119160.0
Human
HUGO Gene Nomenclature Committee (HGNC)
HGNC:6388
GenAtlas
KIF11
GeneCards
KIF11
GenBank Gene Database
X85137
GenBank Protein Database
1155084
UniProtKB
P52732
UniProt Accession
KIF11_HUMAN
Kinesin-like protein 1
Kinesin-like spindle protein HKSP
Kinesin-related motor protein Eg5
Thyroid receptor-interacting protein 5
TRIP-5
>Kinesin-like protein KIF11
MASQPNSSAKKKEEKGKNIQVVVRCRPFNLAERKASAHSIVECDPVRKEVSVRTGGLADK
SSRKTYTFDMVFGASTKQIDVYRSVVCPILDEVIMGYNCTIFAYGQTGTGKTFTMEGERS
PNEEYTWEEDPLAGIIPRTLHQIFEKLTDNGTEFSVKVSLLEIYNEELFDLLNPSSDVSE
RLQMFDDPRNKRGVIIKGLEEITVHNKDEVYQILEKGAAKRTTAATLMNAYSSRSHSVFS
VTIHMKETTIDGEELVKIGKLNLVDLAGSENIGRSGAVDKRAREAGNINQSLLTLGRVIT
ALVERTPHVPYRESKLTRILQDSLGGRTRTSIIATISPASLNLEETLSTLEYAHRAKNIL
NKPEVNQKLTKKALIKEYTEEIERLKRDLAAAREKNGVYISEENFRVMSGKLTVQEEQIV
ELIEKIGAVEEELNRVTELFMDNKNELDQCKSDLQNKTQELETTQKHLQETKLQLVKEEY
ITSALESTEEKLHDAASKLLNTVEETTKDVSGLHSKLDRKKAVDQHNAEAQDIFGKNLNS
LFNNMEELIKDGSSKQKAMLEVHKTLFGNLLSSSVSALDTITTVALGSLTSIPENVSTHV
SQIFNMILKEQSLAAESKTVLQELINVLKTDLLSSLEMILSPTVVSILKINSQLKHIFKT
SLTVADKIEDQKKELDGFLSILCNNLHELQENTICSLVESQKQCGNLTEDLKTIKQTHSQ
ELCKLMNLWTERFCALEEKCENIQKPLSSVQENIQQKSKDIVNKMTFHSQKFCADSDGFS
QELRNFNQEGTKLVEESVKHSDKLNGNLEKISQETEQRCESLNTRTVYFSEQWVSSLNER
EQELHNLLEVVSQCCEASSSDITEKSDGRKAAHEKQHNIFLDQMTIDEDKLIAQNLELNE
TIKIGLTKLNCFLEQDLKLDIPTGTTPQRKSYLYPSTLVRTEPREHLLDQLKRKQPELLM
MLNCSENNKEETIPDVDVEEAVLGQYTEEPLSQEPSVDAGVDCSSIGGVPFFQHKKSHGK
DKENRGINTLERSKVEETTEHLVTKSRLPLRAQINL
>3174 bp
ATGGCGTCGCAGCCAAATTCGTCTGCGAAGAAGAAAGAGGAGAAGGGGAAGAACATCCAG
GTGGTGGTGAGATGCAGACCATTTAATTTGGCAGAGCGGAAAGCTAGCGCCCATTCAATA
GTAGAATGTGATCCTGTACGAAAAGAAGTTAGTGTACGAACTGGAGGATTGGCTGACAAG
AGCTCAAGGAAAACATACACTTTTGATATGGTGTTTGGAGCATCTACTAAACAGATTGAT
GTTTACCGAAGTGTTGTTTGTCCAATTCTGGATGAAGTTATTATGGGCTATAATTGCACT
ATCTTTGCGTATGGCCAAACTGGCACTGGAAAAACTTTTACAATGGAAGGTGAAAGGTCA
CCTAATGAAGAGTATACCTGGGAAGAGGATCCCTTGGCTGGTATAATTCCACGTACCCTT
CATCAAATTTTTGAGAAACTTACTGATAATGGTACTGAATTTTCAGTCAAAGTGTCTCTG
TTGGAGATCTATAATGAAGAGCTTTTTGATCTTCTTAATCCATCATCTGATGTTTCTGAG
AGACTACAGATGTTTGATGATCCCCGTAACAAGAGAGGAGTGATAATTAAAGGTTTAGAA
GAAATTACAGTACACAACAAGGATGAAGTCTATCAAATTTTAGAAAAGGGGGCAGCAAAA
AGGACAACTGCAGCTACTCTGATGAATGCATACTCTAGTCGTTCCCACTCAGTTTTCTCT
GTTACAATACATATGAAAGAAACTACGATTGATGGAGAAGAGCTTGTTAAAATCGGAAAG
TTGAACTTGGTTGATCTTGCAGGAAGTGAAAACATTGGCCGTTCTGGAGCTGTTGATAAG
AGAGCTCGGGAAGCTGGAAATATAAATCAATCCCTGTTGACTTTGGGAAGGGTCATTACT
GCCCTTGTAGAAAGAACACCTCATGTTCCTTATCGAGAATCTAAACTAACTAGAATCCTC
CAGGATTCTCTTGGAGGGCGTACAAGAACATCTATAATTGCAACAATTTCTCCTGCATCT
CTCAATCTTGAGGAAACTCTGAGTACATTGGAATATGCTCATAGAGCAAAGAACATATTG
AATAAGCCTGAAGTGAATCAGAAACTCACCAAAAAAGCTCTTATTAAGGAGTATACGGAG
GAGATAGAACGTTTAAAACGAGATCTTGCTGCAGCCCGTGAGAAAAATGGAGTGTATATT
TCTGAAGAAAATTTTAGAGTCATGAGTGGAAAATTAACTGTTCAAGAAGAGCAGATTGTA
GAATTGATTGAAAAAATTGGTGCTGTTGAGGAGGAGCTGAATAGGGTTACAGAGTTGTTT
ATGGATAATAAAAATGAACTTGACCAGTGTAAATCTGACCTGCAAAATAAAACACAAGAA
CTTGAAACCACTCAAAAACATTTGCAAGAAACTAAATTACAACTTGTTAAAGAAGAATAT
ATCACATCAGCTTTGGAAAGTACTGAGGAGAAACTTCATGATGCTGCCAGCAAGCTGCTT
AACACAGTTGAAGAAACTACAAAAGATGTATCTGGTCTCCATTCCAAACTGGATCGTAAG
AAGGCAGTTGACCAACACAATGCAGAAGCTCAGGATATTTTTGGCAAAAACCTGAATAGT
CTGTTTAATAATATGGAAGAATTAATTAAGGATGGCAGCTCAAAGCAAAAGGCCATGCTA
GAAGTACATAAGACCTTATTTGGTAATCTGCTGTCTTCCAGTGTCTCTGCATTAGATACC
ATTACTACAGTAGCACTTGGATCTCTCACATCTATTCCAGAAAATGTGTCTACTCATGTT
TCTCAGATTTTTAATATGATACTAAAAGAACAATCATTAGCAGCAGAAAGTAAAACTGTA
CTACAGGAATTGATTAATGTACTCAAGACTGATCTTCTAAGTTCACTGGAAATGATTTTA
TCCCCAACTGTGGTGTCTATACTGAAAATCAATAGTCAACTAAAGCATATTTTCAAGACT
TCATTGACAGTGGCCGATAAGATAGAAGATCAAAAAAAAAGGAACTCAGATGGCTTTCTC
AGTATACTGTGTAACAATCTACATGAACTACAAGAAAATACCATTTGTTCCTTGGTTGAG
TCACAAAAGCAATGTGGAAACCTAACTGAAGACCTGAAGACAATAAAGCAGACCCATTCC
CAGGAACTTTGCAAGTTAATGAATCTTTGGACAGAGAGATTCTGTGCTTTGGAGGAAAAG
TGTGAAAATATACAGAAACCACTTAGTAGTGTCCAGGAAAATATACAGCAGAAATCTAAG
GATATAGTCAACAAAATGACTTTTCACAGTCAAAAATTTTGTGCTGATTCTGATGGCTTC
TCACAGGAACTCAGAAATTTTAACCAAGAAGGTACAAAATTGGTTGAAGAATCTGTGAAA
CACTCTGATAAACTCAATGGCAACCTGGAAAAAATATCTCAAGAGACTGAACAGAGATGT
GAATCTCTGAACACAAGAACAGTTTATTTTTCTGAACAGTGGGTATCTTCCTTAAATGAA
AGGGAACAGGAACTTCACAACTTATTGGAGGTTGTAAGCCAATGTTGTGAGGCTTCAAGT
TCAGACATCACTGAGAAATCAGATGGACGTAAGGCAGCTCATGAGAAACAGCATAACATT
TTTCTTGATCAGATGACTATTGATGAAGATAAATTGATAGCACAAAATCTAGAACTTAAT
GAAACCATAAAAATTGGTTTGACTAAGCTTAATTGCTTTCTGGAACAGGATCTGAAACTG
GATATCCCAACAGGTACGACACCACAGAGGAAAAGTTATTTATACCCATCAACACTGGTA
AGAACTGAACCACGTGAACATCTCCTTGATCAGCTGAAAAGGAAACAGCCTGAGCTGTTA
ATGATGCTAAACTGTTCAGAAAACAACAAAGAAGAGACAATTCCGGATGTGGATGTAGAA
GAGGCAGTTCTGGGGCAGTATACTGAAGAACCTCTAAGTCAAGAGCCATCTGTAGATGCT
GGTGTGGATTGTTCATCAATTGGCGGGGTTCCATTTTTCCAGCATAAAAAATCACATGGA
AAAGACAAAGAAAACAGAGGCATTAACACACTGGAGAGGTCTAAAGTGGAAGAAACTACA
GAGCACTTGGTTACAAAGAGCAGATTACCTCTGCGAGCCCAGATCAACCTTTAA
PF00225
Kinesin
component
microtubule associated complex
component
protein complex
function
ATP binding
function
binding
function
motor activity
function
microtubule motor activity
function
nucleotide binding
function
purine nucleotide binding
function
adenyl nucleotide binding
process
organelle organization and biogenesis
process
cytoskeleton organization and biogenesis
process
microtubule-based process
process
physiological process
process
microtubule-based movement
process
cellular physiological process
process
cell organization and biogenesis
"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object