Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB02177"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"1-Acetyl-4-(4-{4-[(2-Ethoxyphenyl)Thio]-3-Nitrophenyl}Pyridin-2-Yl)Piperazine"
|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the pyridinylpiperazines. These are compounds containing a pyridinylpiperazine skeleton, which consists of a pyridine linked (not fused) to a piperazine by a bond by a single bond that is not part of a ring.
Pyridinylpiperazines
Organic Compounds
Heterocyclic Compounds
Piperazines
Pyridinylpiperazines
Phenylpyridines
Phenol Ethers
Alkyl Aryl Ethers
Aminopyridines and Derivatives
Diazinanes
Tertiary Carboxylic Acid Amides
Tertiary Amines
Enolates
Carboxylic Acids
Polyamines
Thioethers
phenol ether
aminopyridine
alkyl aryl ether
1,4-diazinane
pyridine
benzene
tertiary carboxylic acid amide
carboxamide group
tertiary amine
thioether
enolate
polyamine
ether
carboxylic acid derivative
carboxylic acid
organonitrogen compound
amine
logP
2.94
ALOGPS
logS
-4.4
ALOGPS
Water Solubility
1.77e-02 g/l
ALOGPS
IUPAC Name
{5-[2-(4-acetylpiperazin-1-yl)pyridin-4-yl]-2-[(2-ethoxyphenyl)sulfanyl]phenyl}(hydroxy)nitroso
ChemAxon
Traditional IUPAC Name
5-[2-(4-acetylpiperazin-1-yl)pyridin-4-yl]-2-[(2-ethoxyphenyl)sulfanyl]phenyl(hydroxy)nitroso
ChemAxon
Molecular Weight
479.571
ChemAxon
Monoisotopic Weight
479.175301062
ChemAxon
SMILES
CCOC1=CC=CC=C1SC1=CC=C(C=C1[N](O)=O)C1=CC=NC(=C1)N1CCN(CC1)C(C)=O
ChemAxon
Molecular Formula
C25H27N4O4S
ChemAxon
InChI
InChI=1S/C25H27N4O4S/c1-3-33-22-6-4-5-7-24(22)34-23-9-8-19(16-21(23)29(31)32)20-10-11-26-25(17-20)28-14-12-27(13-15-28)18(2)30/h4-11,16-17H,3,12-15H2,1-2H3,(H,31,32)
ChemAxon
InChIKey
InChIKey=DMYWMMGDMOATRV-UHFFFAOYSA-N
ChemAxon
Polar Surface Area (PSA)
102.18
ChemAxon
Refractivity
135.44
ChemAxon
Polarizability
51.66
ChemAxon
Rotatable Bond Count
7
ChemAxon
H Bond Acceptor Count
0
ChemAxon
H Bond Donor Count
0
ChemAxon
pKa (strongest acidic)
14.08
ChemAxon
pKa (strongest basic)
6.31
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
4
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
MDDR-Like Rule
true
ChemAxon
PubChem Substance
46504944
PDB
L08
BE0000516
Integrin alpha-L
Human
# Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284
# Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423
unknown
Integrin alpha-L
Involved in cell adhesion and protein binding
Integrin alpha-L/beta-2 is a receptor for ICAM1, ICAM2, ICAM3 and ICAM4. It is involved in a variety of immune phenomena including leukocyte-endothelial cell interaction, cytotoxic T-cell mediated killing, and antibody dependent killing by granulocytes and monocytes
ITGAL
16p11.2
Membrane; single-pass type I membrane protein
1091-1111
5.35
128771.0
Human
HUGO Gene Nomenclature Committee (HGNC)
HGNC:6148
GenAtlas
ITGAL
GeneCards
ITGAL
GenBank Gene Database
Y00796
GenBank Protein Database
31422
UniProtKB
P20701
UniProt Accession
ITAL_HUMAN
CD11a antigen
Integrin alpha-L precursor
Leukocyte adhesion glycoprotein LFA-1 alpha chain
Leukocyte function-associated molecule 1 alpha chain
LFA-1A
>Integrin alpha-L precursor
MKDSCITVMAMALLSGFFFFAPASSYNLDVRGARSFSPPRAGRHFGYRVLQVGNGVIVGA
PGEGNSTGSLYQCQSGTGHCLPVTLRGSNYTSKYLGMTLATDPTDGSILACDPGLSRTCD
QNTYLSGLCYLFRQNLQGPMLQGRPGFQECIKGNVDLVFLFDGSMSLQPDEFQKILDFMK
DVMKKLSNTSYQFAAVQFSTSYKTEFDFSDYVKRKDPDALLKHVKHMLLLTNTFGAINYV
ATEVFREELGARPDATKVLIIITDGEATDSGNIDAAKDIIRYIIGIGKHFQTKESQETLH
KFASKPASEFVKILDTFEKLKDLFTELQKKIYVIEGTSKQDLTSFNMELSSSGISADLSR
GHAVVGAVGAKDWAGGFLDLKADLQDDTFIGNEPLTPEVRAGYLGYTVTWLPSRQKTSLL
ASGAPRYQHMGRVLLFQEPQGGGHWSQVQTIHGTQIGSYFGGELCGVDVDQDGETELLLI
GAPLFYGEQRGGRVFIYQRRQLGFEEVSELQGDPGYPLGRFGEAITALTDINGDGLVDVA
VGAPLEEQGAVYIFNGRHGGLSPQPSQRIEGTQVLSGIQWFGRSIHGVKDLEGDGLADVA
VGAESQMIVLSSRPVVDMVTLMSFSPAEIPVHEVECSYSTSNKMKEGVNITICFQIKSLI
PQFQGRLVANLTYTLQLDGHRTRRRGLFPGGRHELRRNIAVTTSMSCTDFSFHFPVCVQD
LISPINVSLNFSLWEEEGTPRDQRAQGKDIPPILRPSLHSETWEIPFEKNCGEDKKCEAN
LRVSFSPARSRALRLTAFASLSVELSLSNLEEDAYWVQLDLHFPPGLSFRKVEMLKPHSQ
IPVSCEELPEESRLLSRALSCNVSSPIFKAGHSVALQMMFNTLVNSSWGDSVELHANVTC
NNEDSDLLEDNSATTIIPILYPINILIQDQEDSTLYVSFTPKGPKIHQVKHMYQVRIQPS
IHDHNIPTLEAVVGVPQPPSEGPITHQWSVQMEPPVPCHYEDLERLPDAAEPCLPGALFR
CPVVFRQEILVQVIGTLELVGEIEASSMFSLCSSLSISFNSSKHFHLYGSNASLAQVVMK
VDVVYEKQMLYLYVLSGIGGLLLLLLIFIVLYKVGFFKRNLKEKMEAGRGVPNGIPAEDS
EQLASGQEAGDPGCLKPLHEKDSESGGGKD
>3513 bp
ATGAAGGATTCCTGCATCACTGTGATGGCCATGGCGCTGCTGTCTGGGTTCTTTTTCTTC
GCGCCGGCCTCGAGCTACAACCTGGACGTGCGGGGCGCGCGGAGCTTCTCCCCACCGCGC
GCCGGGAGGCACTTTGGATACCGCGTCCTGCAGGTCGGAAACGGGGTCATCGTGGGAGCT
CCAGGGGAGGGGAACAGCACAGGAAGCCTCTATCAGTGCCAGTCGGGCACAGGACACTGC
CTGCCAGTCACCCTGAGAGGTTCCAACTATACCTCCAAGTACTTGGGAATGACCTTGGCA
ACAGACCCCACAGATGGAAGCATTTTGGCCTGTGACCCTGGGCTGTCTCGAACGTGTGAC
CAGAACACCTATCTGAGTGGCCTGTGTTACCTCTTCCGCCAGAATCTGCAGGGTCCCATG
CTGCAGGGGCGCCCTGGTTTTCAGGAATGTATCAAGGGCAACGTAGACCTGGTATTTCTG
TTTGATGGTTCGATGAGCTTGCAGCCAGATGAATTTCAGAAAATTCTGGACTTCATGAAG
GATGTGATGAAGAAACTCAGCAACACTTCGTACCAGTTTGCTGCTGTTCAGTTTTCCACA
AGCTACAAAACAGAATTTGATTTCTCAGATTATGTTAAATGGAAGGACCCTGATGCTCTG
CTGAAGCATGTAAAGCACATGTTGCTGTTGACCAATACCTTTGGTGCCATCAATTATGTC
GCGACAGAGGTGTTCCGGGAGGAGCTGGGGGCCCGGCCAGATGCCACCAAAGTGCTTATC
ATCATCACGGATGGGGAGGCCACTGACAGTGGCAACATCGATGCGGCCAAAGACATCATC
CGCTACATCATCGGGATTGGAAAGCATTTTCAGACCAAGGAGAGTCAGGAGACCCTCCAC
AAATTTGCATCAAAACCCGCGAGCGAGTTTGTGAAAATTCTGGACACATTTGAGAAGCTG
AAAGATCTATTCACTGAGCTGCAGAAGAAGATCTATGTCATTGAGGGCACAAGCAAACAG
GACCTGACTTCCTTCAACATGGAGCTGTCCTCCAGCGGCATCAGTGCTGACCTCAGCAGG
GGCCATGCAGTCGTGGGGGCAGTAGGAGCCAAGGACTGGGCTGGGGGCTTTCTTGACCTG
AAGGCAGACCTGCAGGATGACACATTTATTGGGAATGAACCATTGACACCAGAAGTGAGA
GCAGGCTATTTGGGTTACACCGTGACCTGGCTGCCCTCCCGGCAAAAGACTTCGTTGCTG
GCCTCGGGAGCCCCTCGATACCAGCACATGGGCCGAGTGCTGCTGTTCCAAGAGCCACAG
GGCGGAGGACACTGGAGCCAGGTCCAGACAATCCATGGGACCCAGATTGGCTCTTATTTC
GGTGGGGAGCTGTGTGGCGTCGACGTGGACCAAGATGGGGAGACAGAGCTGCTGCTGATT
GGTGCCCCACTGTTCTATGGGGAGCAGAGAGGAGGCCGGGTGTTTATCTACCAGAGAAGA
CAGTTGGGGTTTGAAGAAGTCTCAGAGCTGCAGGGGGACCCCGGCTACCCACTCGGGCGG
TTTGGAGAAGCCATCACTGCTCTGACAGACATCAACGGCGATGGGCTGGTAGACGTGGCT
GTGGGGGCCCCTCTGGAGGAGCAGGGGGCTGTGTACATCTTCAATGGGAGGCACGGGGGG
CTTAGTCCCCAGCCAAGTCAGCGGATAGAAGGGACCCAAGTGCTCTCAGGAATTCAGTGG
TTTGGACGCTCCATCCATGGGGTGAAGGACCTTGAAGGGGATGGCTTGGCAGATGTGGCT
GTGGGGGCTGAGAGCCAGATGATCGTGCTGAGCTCCCGGCCCGTGGTGGATATGGTCACC
CTGATGTCCTTCTCTCCAGCTGAGATCCCAGTGCATGAAGTGGAGTGCTCCTATTCAACC
AGTAACAAGATGAAAGAAGGAGTTAATATCACAATCTGTTTCCAGATCAAGTCTCTCTAC
CCCCAGTTCCAAGGCCGCCTGGTTGCCAATCTCACTTACACTCTGCAGCTGGATGGCCAC
CGGACCAGAAGACGGGGGTTGTTCCCAGGAGGGAGACATGAACTCAGAAGGAATATAGCT
GTCACCACCAGCATGTCATGCACTGACTTCTCATTTCATTTCCCGGTATGTGTTCAAGAC
CTCATCTCCCCCATCAATGTTTCCCTGAATTTCTCTCTTTGGGAGGAGGAAGGGACACCG
AGGGACCAAAGGGCGCAGGGCAAGGACATACCGCCCATCCTGAGACCCTCCCTGCACTCG
GAAACCTGGGAGATCCCTTTTGAGAAGAACTGTGGGGAGGACAAGAAGTGTGAGGCAAAC
TTGAGAGTGTCCTTCTCTCCTGCAAGATCCAGAGCCCTGCGTCTAACTGCTTTTGCCAGC
CTCTCTGTGGAGCTGAGCCTGAGTAACTTGGAAGAAGATGCTTACTGGGTCCAGCTGGAC
CTGCACTTCCCCCCGGGACTCTCCTTCCGCAAGGTGGAGATGCTGAAGCCCCATAGCCAG
ATACCTGTGAGCTGCGAGGAGCTTCCTGAAGAGTCCAGGCTTCTGTCCAGGGCATTATCT
TGCAATGTGAGCTCTCCCATCTTCAAAGCAGGCCACTCGGTTGCTCTGCAGATGATGTTT
AATACACTGGTAAACAGCTCCTGGGGGGACTCGGTTGAATTGCACGCCAATGTGACCTGT
AACAATGAGGACTCAGACCTCCTGGAGGACAACTCAGCCACTACCATCATCCCCATCCTG
TACCCCATCAACATCCTCATCCAGGACCAAGAAGACTCCACACTCTATGTCAGTTTCACC
CCCAAAGGCCCCAAGATCCACCAAGTCAAGCACATGTACCAGGTGAGGATCCAGCCTTCC
ATCCACGACCACAACATACCCACCCTGGAGGCTGTGGTTGGGGTGCCACAGCCTCCCAGC
GAGGGGCCCATCACACACCAGTGGAGCGTGCAGATGGAGCCTCCCGTGCCCTGCCACTAT
GAGGATCTGGAGAGGCTCCCGGATGCAGCTGAGCCTTGTCTCCCCGGAGCCCTGTTCCGC
TGCCCTGTTGTCTTCAGGCAGGAGATCCTCGTCCAAGTGATCGGGACTCTGGAGCTGGTG
GGAGAGATCGAGGCCTCTTCCATGTTCAGCCTCTGCAGCTCCCTCTCCATCTCCTTCAAC
AGCAGCAAGCATTTCCACCTCTATGGCAGCAACGCCTCCCTGGCCCAGGTTGTCATGAAG
GTTGACGTGGTGTATGAGAAGCAGATGCTCTACCTCTACGTGCTGAGCGGCATCGGGGGG
CTGCTGCTGCTGCTGCTCATTTTCATAGTGCTGTACAAGGTTGGTTTCTTCAAACGGAAC
CTGAAGGAGAAGATGGAGGCTGGCAGAGGTGTCCCGAATGGAATCCCTGCAGAAGACTCT
GAGCAGCTGGCATCTGGGCAAGAGGCTGGGGATCCCGGCTGCCTGAAGCCCCTCCATGAG
AAGGACTCTGAGAGTGGTGGTGGCAAGGACTGA
PF01839
FG-GAP
PF00357
Integrin_alpha
PF08441
Integrin_alpha2
PF00092
VWA
component
integrin complex
component
protein complex
component
receptor complex
process
cellular process
process
cell adhesion
process
cell-substrate adhesion
process
cell-matrix adhesion
"
|
| owl:sameAs |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines2/drugbank_small.nt
The resource does not appear as an object