Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB08574"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"(5R)-2-SULFANYL-5-[4-(TRIFLUOROMETHYL)BENZYL]-1,3-THIAZOL-4-ONE"
|
| rdf:type | |
| ns1:description |
"
experimental
This compound belongs to the benzene and substituted derivatives. These are aromatic compounds containing at least one benzene ring.
Benzene and Substituted Derivatives
Organic Compounds
Benzenoids
Benzene and Substituted Derivatives
Thiazolines
Polyamines
Carboxylic Acid Amides
Organofluorides
Alkyl Fluorides
meta-thiazoline
carboxamide group
carboxylic acid derivative
polyamine
organofluoride
organohalogen
organonitrogen compound
alkyl halide
alkyl fluoride
logP
3.67
ALOGPS
logS
-4.3
ALOGPS
Water Solubility
1.36e-02 g/l
ALOGPS
logP
3.71
ChemAxon
IUPAC Name
(5R)-2-sulfanyl-5-{[4-(trifluoromethyl)phenyl]methyl}-4,5-dihydro-1,3-thiazol-4-one
ChemAxon
Traditional IUPAC Name
(5R)-2-sulfanyl-5-{[4-(trifluoromethyl)phenyl]methyl}-5H-1,3-thiazol-4-one
ChemAxon
Molecular Weight
291.313
ChemAxon
Monoisotopic Weight
290.999939878
ChemAxon
SMILES
[H][C@]1(CC2=CC=C(C=C2)C(F)(F)F)SC(S)=NC1=O
ChemAxon
Molecular Formula
C11H8F3NOS2
ChemAxon
InChI
InChI=1S/C11H8F3NOS2/c12-11(13,14)7-3-1-6(2-4-7)5-8-9(16)15-10(17)18-8/h1-4,8H,5H2,(H,15,16,17)/t8-/m1/s1
ChemAxon
InChIKey
InChIKey=HBYVUUWMCCSRBI-MRVPVSSYSA-N
ChemAxon
Polar Surface Area (PSA)
29.43
ChemAxon
Refractivity
67.07
ChemAxon
Polarizability
25.08
ChemAxon
Rotatable Bond Count
3
ChemAxon
H Bond Acceptor Count
2
ChemAxon
H Bond Donor Count
1
ChemAxon
pKa (strongest acidic)
5.65
ChemAxon
pKa (strongest basic)
-5.1
ChemAxon
Physiological Charge
-1
ChemAxon
Number of Rings
2
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
23586154
PubChem Substance
99445045
PDB
STF
BE0004342
Afadin
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
Afadin
Involved in protein C-terminus binding
Belongs to an adhesion system, probably together with the E-cadherin-catenin system, which plays a role in the organization of homotypic, interneuronal and heterotypic cell-cell adherens junctions (AJs). Nectin- and actin-filament-binding protein that connects nectin to the actin cytoskeleton
MLLT4
6q27
Cell junction, adherens junction
None
6.75
205603.5
Human
HUGO Gene Nomenclature Committee (HGNC)
GNC:7137
GeneCards
MLLT4
GenBank Gene Database
U02478
GenBank Protein Database
430994
UniProtKB
P55196
UniProt Accession
AFAD_HUMAN
Protein AF-6
>Afadin
MSAGGRDEERRKLADIIHHWNANRLDLFEISQPTEDLEFHGVMRFYFQDKAAGNFATKCI
RVSSTATTQDVIETLAEKFRPDMRMLSSPKYSLYEVHVSGERRLDIDEKPLVVQLNWNKD
DREGRFVLKNENDAIPPKAQSNGPEKQEKEGVIQNFKRTLSKKEKKEKKKREKEALRQAS
DKDDRPFQGEDVENSRLAAEVYKDMPETSFTRTISNPEVVMKRRRQQKLEKRMQEFRSSD
GRPDSGGTLRIYADSLKPNIPYKTILLSTTDPADFAVAEALEKYGLEKENPKDYCIARVM
LPPGAQHSDEKGAKEIILDDDECPLQIFREWPSDKGILVFQLKRRPPDHIPKKTKKHLEG
KTPKGKERADGSGYGSTLPPEKLPYLVELSPDGSDSRDKPKLYRLQLSVTEVGTEKLDDN
SIQLFGPGIQPHHCDLTNMDGVVTVTPRSMDAETYVEGQRISETTMLQSGMKVQFGASHV
FKFVDPSQDHALAKRSVDGGLMVKGPRHKPGIVQETTFDLGGDIHSGTALPTSKSTTRLD
SDRVSSASSTAERGMVKPMIRVEQQPDYRRQESRTQDASGPELILPASIEFRESSEDSFL
SAIINYTNSSTVHFKLSPTYVLYMACRYVLSNQYRPDISPTERTHKVIAVVNKMVSMMEG
VIQKQKNIAGALAFWMANASELLNFIKQDRDLSRITLDAQDVLAHLVQMAFKYLVHCLQS
ELNNYMPAFLDDPEENSLQRPKIDDVLHTLTGAMSLLRRCRVNAALTIQLFSQLFHFINM
WLFNRLVTDPDSGLCSHYWGAIIRQQLGHIEAWAEKQGLELAADCHLSRIVQATTLLTMD
KYAPDDIPNINSTCFKLNSLQLQALLQNYHCAPDEPFIPTDLIENVVTVAENTADELARS
DGREVQLEEDPDLQLPFLLPEDGYSCDVVRNIPNGLQEFLDPLCQRGFCRLIPHTRSPGT
WTIYFEGADYESHLLRENTELAQPLRKEPEIITVTLKKQNGMGLSIVAAKGAGQDKLGIY
VKSVVKGGAADDGRLAAGDQLLSVDGRSLVGLSQERAAELMTRTSSVVTLEVAKQGAIYH
GLATLLNQPSPMMQRISDRRGSGKPRPKSEGFELYNNSTQNGSPESPQLPWAEYSEPKKL
PGDDRLMKNRADHRSSPNVANQPPSPGGKSAYASGTTAKITSVSTGNLCTEEQTPPPRPE
AYPIPTQTYTREYFTFPASKSQDRMAPPQNQWPNYEEKPHMHTDSNHSSIAIQRVTRSQE
ELREDKAYQLERHRIEAAMDRKSDSDMWINQSSSLDSSTSSQEHLNHSSKSVTPASTLTK
SGPGRWKTPAAIPATPVAVSQPIRTDLPPPPPPPPVHYAGDFDGMSMDLPLPPPPSANQI
GLPSAQVAAAERRKREEHQRWYEKEKARLEEERERKRREQERKLGQMRTQSLNPAPFSPL
TAQQMKPEKPSTLQRPQETVIRELQPQQQPRTIERRDLQYITVSKEELSSGDSLSPDPWK
RDAKEKLEKQQQMHIVDMLSKEIQELQSKPDRSAEESDRLRKLMLEWQFQKRLQESKQKD
EDDEEEEDDDVDTMLIMQRLEAERRARLQDEERRRQQQLEEMRKREAEDRARQEEERRRQ
EEERTKRDAEEKRRQEEGYYSRLEAERRRQHDEAARRLLEPEAPGLCRPPLPRDYEPPSP
SPAPGAPPPPPQRNASYLKTQVLSPDSLFTAKFVAYNEEEEEEDCSLAGQDKYSSTRKSH
GDLLPAPLKPRPPPCQPRPASDGVFLSNSFQPPSAKANSTAHKKGQPLPPPKKSSSYHPS
HCKGRGKRVTNQLSLS
PF00595
PDZ
PF00498
FHA
PF01843
DIL
PF00788
RA
component
myosin
component
protein complex
function
motor activity
function
binding
function
protein binding
process
signal transduction
process
cellular process
process
cell communication
"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines/drugbank_small.nt
The resource does not appear as an object