Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB07148"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"(6S)-1-chloro-3-[(4-fluorobenzyl)oxy]-6-(pyrrolidin-1-ylcarbonyl)pyrrolo[1,2-a]pyrazin-4(6H)-one"
|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene).
Benzylethers
Organic Compounds
Benzenoids
Benzene and Substituted Derivatives
Benzylethers
Alkyl Aryl Ethers
Fluorobenzenes
Aryl Chlorides
Pyrazines
Aryl Fluorides
Tertiary Carboxylic Acid Amides
Pyrrolidines
Tertiary Amines
Enolates
Polyamines
Carboxylic Acids
Organofluorides
Organochlorides
alkyl aryl ether
fluorobenzene
pyrazine
aryl chloride
aryl halide
aryl fluoride
tertiary carboxylic acid amide
pyrrolidine
carboxamide group
tertiary amine
polyamine
carboxylic acid derivative
enolate
ether
carboxylic acid
organofluoride
organochloride
organohalogen
amine
organonitrogen compound
logP
2.66
ALOGPS
logS
-4.1
ALOGPS
Water Solubility
2.89e-02 g/l
ALOGPS
logP
2.39
ChemAxon
IUPAC Name
(6S)-1-chloro-3-[(4-fluorophenyl)methoxy]-6-[(pyrrolidin-1-yl)carbonyl]-4H,6H-pyrrolo[1,2-a]pyrazin-4-one
ChemAxon
Traditional IUPAC Name
(6S)-1-chloro-3-[(4-fluorophenyl)methoxy]-6-[(pyrrolidin-1-yl)carbonyl]-6H-pyrrolo[1,2-a]pyrazin-4-one
ChemAxon
Molecular Weight
389.808
ChemAxon
Monoisotopic Weight
389.094247337
ChemAxon
SMILES
[H][C@]1(C=CC2=C(Cl)N=C(OCC3=CC=C(F)C=C3)C(=O)N12)C(=O)N1CCCC1
ChemAxon
Molecular Formula
C19H17ClFN3O3
ChemAxon
InChI
InChI=1S/C19H17ClFN3O3/c20-16-14-7-8-15(18(25)23-9-1-2-10-23)24(14)19(26)17(22-16)27-11-12-3-5-13(21)6-4-12/h3-8,15H,1-2,9-11H2/t15-/m0/s1
ChemAxon
InChIKey
InChIKey=HPAFVLDARQIHPU-HNNXBMFYSA-N
ChemAxon
Polar Surface Area (PSA)
62.21
ChemAxon
Refractivity
109.54
ChemAxon
Polarizability
37.22
ChemAxon
Rotatable Bond Count
4
ChemAxon
H Bond Acceptor Count
3
ChemAxon
H Bond Donor Count
0
ChemAxon
pKa (strongest acidic)
14.85
ChemAxon
pKa (strongest basic)
-4.3
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
4
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
46937054
PubChem Substance
99443619
PDB
552
BE0002148
Prolyl endopeptidase
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
Prolyl endopeptidase
Amino acid transport and metabolism
Cleaves peptide bonds on the C-terminal side of prolyl residues within peptides that are up to approximately 30 amino acids long
PREP
6q22
Cytoplasm
None
5.58
80764.0
Human
HUGO Gene Nomenclature Committee (HGNC)
HGNC:9358
GenAtlas
PREP
GeneCards
PREP
GenBank Gene Database
X74496
GenBank Protein Database
558596
UniProtKB
P48147
UniProt Accession
PPCE_HUMAN
EC 3.4.21.26
PE
Post-proline cleaving enzyme
>Prolyl endopeptidase
MLSFQYPDVYRDETAVQDYHGHKICDPYAWLEDPDSEQTKAFVEAQNKITVPFLEQCPIR
GLYKERMTELYDYPKYSCHFKKGKRYFYFYNTGLQNQRVLYVQDSLEGEARVFLDPNILS
DDGTVALRGYAFSEDGEYFAYGLSASGSDWVTIKFMKVDGAKELPDVLERVKFSCMAWTH
DGKGMFYNSYPQQDGKSDGTETSTNLHQKLYYHVLGTDQSEDILCAEFPDEPKWMGGAEL
SDDGRYVLLSIREGCDPVNRLWYCDLQQESSGIAGILKWVKLIDNFEGEYDYVTNEGTVF
TFKTNRQSPNYRVINIDFWDPEESKWKVLVPEHEKDVLEWIACVRSNFLVLCYLHDVKNI
LQLHDLTTGALLKTFPLDVGSIVGYSGQKKDTEIFYQFTSFLSPGIIYHCDLTKEELEPR
VFREVTVKGIDASDYQTVQIFYPSKDGTKIPMFIVHKKGIKLDGSHPAFLYGYGGFNISI
TPNYSVSRLIFVRHMGGILAVANIRGGGEYGETWHKGGILANKQNCFDDFQCAAEYLIKE
GYTSPKRLTINGGSNGGLLVAACANQRPDLFGCVIAQVGVMDMLKFHKYTIGHAWTTDYG
CSDSKQHFEWLVKYSPLHNVKLPEADDIQYPSMLLLTADHDDRVVPLHSLKFIATLQYIV
GRSRKQSNPLLIHVDTKAGHGAGKPTAKVIEEVSDMFAFIARCLNVDWIP
>2133 bp
ATGCTGTCCTTCCAGTACCCCGACGTGTACCGCGACGAGACCGCCGTACAGGATTATCAT
GGTCATAAAATTTGTGACCCTTACGCCTGGCTTGAAGACCCCGACAGTGAACAGACTAAG
GCCTTTGTGGAGGCCCAGAATAAGATTACTGTGCCATTTCTTGAGCAGTGTCCCATCAGA
GGTTTATACAAAGAGAGAATGACTGAACTATATGATTATCCCAAGTATAGTTGCCACTTC
AAGAAAGGAAAACGGTATTTTTATTTTTACAATACAGGTTTGCAGAACCAGCGAGTATTA
TATGTACAGGATTCCTTAGAGGGGGAGGCCAGAGTGTTCCTGGACCCCAACATACTGTCT
GACGATGGCACAGTGGCACTCCGAGGTTATGCGTTCAGCGAAGATGGTGAATATTTTGCC
TATGGTCTGAGTGCCAGTGGCTCAGACTGGGTGACAATCAAGTTCATGAAAGTTGATGGT
GCCAAAGAGCTTCCAGATGTGCTTGAAAGAGTCAAGTTCAGCTGTATGGCCTGGACCCAT
GATGGGAAGGGAATGTTCTACAACTCATACCCTCAACAGGATGGAAAAAGTGATGGCACA
GAGACATCTACCAATCTCCACCAAAAGCTCTACTACCATGTCTTGGGAACCGATCAGTCA
GAAGATATTTTGTGTGCTGAGTTTCCTGATGAACCTAAATGGATGGGTGGAGCTGAGTTA
TCTGATGATGGCCGCTATGTCTTGTTATCAATAAGGGAAGGATGTGATCCAGTAAACCGA
CTCTGGTACTGTGACCTACAGCAGGAATCCAGTGGCATCGCGGGAATCCTGAAGTGGGTA
AAACTGATTGACAACTTTGAAGGGGAATATGACTACGTGACCAATGAGGGGACGGTGTTC
ACATTCAAGACGAATCGCCAGTCTCCCAACTATCGCGTGATCAACATTGACTTCTGGGAT
CCTGAAGAGTCTAAGTGGAAAGTACTTGTTCCTGAGCATGAGAAAGATGTCTTAGAATGG
ATAGCTTGTGTCAGGTCCAACTTCTTGGTCTTATGCTACCTCCATGACGTCAAGAACATT
CTGCAGCTCCATGACCTGACTACTGGTGCTCTCCTTAAGACCTTCCCGCTCGATGTCGGC
AGCATTGTAGGGTACAGCGGTCAGAAGAAGGACACTGAAATCTTCTATCAGTTTACTTCC
TTTTTATCTCCAGGTATCATTTATCACTGTGATCTTACCAAAGAGGAGCTGGAGCCAAGA
GTTTTCCGAGAGGTGACCGTAAAAGGAATTGATGCTTCTGATTACCAGACAGTCCAGATT
TTCTACCCTAGCAAGGATGGTACGAAGATTCCAATGTTCATTGTGCATAAAAAAGGCATA
AAATTGGATGGCTCTCATCCAGCTTTCTTATATGGCTATGGCGGCTTCAACATATCCATC
ACACCCAACTACAGTGTTTCCAGGCTTATTTTTGTGAGACACATGGGTGGTATCCTGGCA
GTGGCCAACATCAGAGGAGGTGGCGAATATGGAGAGACGTGGCATAAAGGTGGTATCTTG
GCCAACAAACAAAACTGCTTTGATGACTTTCAGTGTGCTGCTGAGTATCTGATCAAGGAA
GGTTACACATCTCCCAAGAGGCTGACTATTAATGGAGGTTCAAATGGAGGCCTCTTAGTG
GCTGCTTGTGCAAATCAGAGACCTGACCTCTTTGGTTGTGTTATTGCCCAAGTTGGAGTA
ATGGACATGCTGAAGTTTCATAAATATACCATCGGCCATGCTTGGACCACTGATTATGGG
TGCTCGGACAGCAAACAACACTTTGAATGGCTTGTCAAATACTCTCCATTGCATAATGTG
AAGTTACCAGAAGCAGATGACATCCAGTACCCGTCCATGCTGCTCCTCACTGCTGACCAT
GATGACCGCGTGGTCCCGCTTCACTCCCTGAAGTTCATTGCCACCCTTCAGTACATCGTG
GGCCGCAGCAGGAAGCAAAGCAACCCCCTGCTTATCCACGTGGACACCAAGGCGGGCCAC
GGGGCGGGGAAGCCCACAGCCAAAGTGATAGAGGAAGTCTCAGACATGTTTGCGTTCATC
GCGCGGTGCCTGAATGTCGACTGGATTCCATAA
PF00326
Peptidase_S9
PF02897
Peptidase_S9_N
function
peptidase activity
function
endopeptidase activity
function
serine-type endopeptidase activity
function
serine-type peptidase activity
function
catalytic activity
function
prolyl oligopeptidase activity
function
hydrolase activity
process
proteolysis
process
physiological process
process
metabolism
process
macromolecule metabolism
process
protein metabolism
process
cellular protein metabolism
"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object