Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB07808"
| Predicate | Value (sorted: none) |
|---|---|
| rdfs:label |
"(1S,2R)-2-[(2,5-difluorophenyl)carbamoyl]cyclopropanecarboxylic acid"
|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.
Anilides
Organic Compounds
Benzenoids
Benzene and Substituted Derivatives
Anilides
Fluorobenzenes
Aryl Fluorides
Cyclopropanecarboxylic Acids
Secondary Carboxylic Acid Amides
Enolates
Polyamines
Carboxylic Acids
Organofluorides
fluorobenzene
cyclopropanecarboxylic acid or derivative
aryl halide
cyclopropanecarboxylic acid
aryl fluoride
carboxamide group
secondary carboxylic acid amide
carboxylic acid derivative
carboxylic acid
enolate
polyamine
organofluoride
amine
organonitrogen compound
organohalogen
logP
1.22
ALOGPS
logS
-2.5
ALOGPS
Water Solubility
7.28e-01 g/l
ALOGPS
logP
1.5
ChemAxon
IUPAC Name
(1S,2R)-2-[(2,5-difluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
ChemAxon
Traditional IUPAC Name
(1S,2R)-2-[(2,5-difluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
ChemAxon
Molecular Weight
241.1909
ChemAxon
Monoisotopic Weight
241.055049569
ChemAxon
SMILES
[H][C@@]1(C[C@@]1([H])C(=O)NC1=CC(F)=CC=C1F)C(O)=O
ChemAxon
Molecular Formula
C11H9F2NO3
ChemAxon
InChI
InChI=1S/C11H9F2NO3/c12-5-1-2-8(13)9(3-5)14-10(15)6-4-7(6)11(16)17/h1-3,6-7H,4H2,(H,14,15)(H,16,17)/t6-,7+/m1/s1
ChemAxon
InChIKey
InChIKey=QTWGHTBKFVANGX-RQJHMYQMSA-N
ChemAxon
Polar Surface Area (PSA)
66.4
ChemAxon
Refractivity
54.99
ChemAxon
Polarizability
20.46
ChemAxon
Rotatable Bond Count
3
ChemAxon
H Bond Acceptor Count
3
ChemAxon
H Bond Donor Count
2
ChemAxon
pKa (strongest acidic)
3.52
ChemAxon
pKa (strongest basic)
-4.5
ChemAxon
Physiological Charge
-1
ChemAxon
Number of Rings
2
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
7100107
PubChem Substance
99444279
ChemSpider
5448167
PDB
G30
BE0002718
Beta-lactamase
Escherichia coli
# 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
Beta-lactamase
Involved in beta-lactamase activity
blaCTX-M-9a
Cytoplasmic
None
9.38
30952.0
Escherichia coli
GenBank Gene Database
AF252621
UniProtKB
Q9L5C8
UniProt Accession
Q9L5C8_ECOLX
Beta-lactamase
Betalactamase CTX-M-9
CTX-M-9 beta-lactamase
>Beta-lactamase CTX-M-9a
MVTKRVQRMMFAAAACIPLLLGSAPLYAQTSAVQQKLAALEKSSGGRLGVALIDTADNTQ
VLYRGDERFPMCSTSKVMAAAAVLKQSETQKQLLNQPVEIKPADLVNYNPIAEKHVNGTM
TLAELSAAALQYSDNTAMNKLIAQLGGPGGVTAFARAIGDETFRLDRTEPTLNTAIPGDP
RDTTTPRAMAQTLRQLTLGHALGETQRAQLVTWLKGNTTGAASIRAGLPTSWTAGDKTGS
GDYGTTNDIAVIWPQGRAPLVLVTYFTQPQQNAESRRDVLASAARIIAEGL
>876 bp
ATGGTGACAAAGAGAGTGCAACGGATGATGTTCGCGGCGGCGGCGTGCATTCCGCTGCTG
CTGGGCAGCGCGCCGCTTTATGCGCAGACGAGTGCGGTGCAGCAAAAGCTGGCGGCGCTG
GAGAAAAGCAGCGGAGGGCGGCTGGGCGTCGCGCTCATCGATACCGCAGATAATACGCAG
GTGCTTTATCGCGGTGATGAACGCTTTCCAATGTGCAGTACCAGTAAAGTTATGGCGGCC
GCGGCGGTGCTTAAGCAGAGTGAAACGCAAAAGCAGCTGCTTAATCAGCCTGTCGAGATC
AAGCCTGCCGATCTGGTTAACTACAATCCGATTGCCGAAAAACACGTCAACGGCACAATG
ACGCTGGCAGAGCTGAGCGCGGCCGCGTTGCAGTACAGCGACAATACCGCCATGAACAAA
TTGATTGCCCAGCTCGGTGGCCCGGGAGGCGTGACGGCTTTTGCCCGCGCGATCGGCGAT
GAGACGTTTCGTCTGGATCGCACTGAACCTACGCTGAATACCGCCATTCCCGGCGACCCG
AGAGACACCACCACGCCGCGGGCGATGGCACAGACGTTGCGTCAGCTTACGCTGGGTCAT
GCGCTGGGCGAAACCCAGCGGGCGCAGTTGGTGACGTGGCTCAAAGGCAATACGACCGGC
GCAGCCAGCATTCGGGCCGGCTTACCGACGTCGTGGACTGCAGGTGATAAGACCGGCAGC
GGCGACTACGGCACCACCAATGATATTGCGGTGATCTGGCCGCAGGGTCGTGCGCCGCTG
GTTCTGGTGACCTATTTTACCCAGCCGCAACAGAACGCAGAGAGCCGCCGCGATGTGCTG
GCTTCAGCGGCGAGAATCATCGCCGAAGGGCTGTAA
PF00144
Beta-lactamase
function
hydrolase activity
function
hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds
function
hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in cyclic amides
function
catalytic activity
function
beta-lactamase activity
process
metabolism
process
drug metabolism
process
cellular metabolism
process
antibiotic metabolism
process
antibiotic catabolism
process
beta-lactam antibiotic catabolism
process
response to stimulus
process
response to abiotic stimulus
process
response to chemical stimulus
process
response to drug
process
response to antibiotic
process
physiological process
"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object