Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB07222"
| Predicate | Value (sorted: none) |
|---|---|
| rdfs:label |
"(3S)-N-(5-CHLORO-2-METHYLPHENYL)-1-CYCLOHEXYL-5-OXOPYRROLIDINE-3-CARBOXAMIDE"
|
| 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
Pyrrolidinecarboxamides
Chlorobenzenes
Toluenes
Pyrrolidones
Aryl Chlorides
Tertiary Carboxylic Acid Amides
Secondary Carboxylic Acid Amides
Tertiary Amines
Lactams
Cyclic Alcohols and Derivatives
Enolates
Polyamines
Carboxylic Acids
Organochlorides
pyrrolidine carboxylic acid or derivative
pyrrolidine-3-carboxamide
toluene
chlorobenzene
aryl halide
pyrrolidone
aryl chloride
pyrrolidine
tertiary carboxylic acid amide
cyclic alcohol
secondary carboxylic acid amide
carboxamide group
lactam
tertiary amine
carboxylic acid
carboxylic acid derivative
enolate
polyamine
organohalogen
organochloride
amine
organonitrogen compound
logP
3.54
ALOGPS
logS
-3.9
ALOGPS
Water Solubility
4.41e-02 g/l
ALOGPS
logP
3.37
ChemAxon
IUPAC Name
(3S)-N-(5-chloro-2-methylphenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide
ChemAxon
Traditional IUPAC Name
(3S)-N-(5-chloro-2-methylphenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide
ChemAxon
Molecular Weight
334.84
ChemAxon
Monoisotopic Weight
334.144805697
ChemAxon
SMILES
[H][C@]1(CN(C2CCCCC2)C(=O)C1)C(=O)NC1=C(C)C=CC(Cl)=C1
ChemAxon
Molecular Formula
C18H23ClN2O2
ChemAxon
InChI
InChI=1S/C18H23ClN2O2/c1-12-7-8-14(19)10-16(12)20-18(23)13-9-17(22)21(11-13)15-5-3-2-4-6-15/h7-8,10,13,15H,2-6,9,11H2,1H3,(H,20,23)/t13-/m0/s1
ChemAxon
InChIKey
InChIKey=RJWMDETWDDESBP-ZDUSSCGKSA-N
ChemAxon
Polar Surface Area (PSA)
49.41
ChemAxon
Refractivity
92.38
ChemAxon
Polarizability
36.48
ChemAxon
Rotatable Bond Count
3
ChemAxon
H Bond Acceptor Count
2
ChemAxon
H Bond Donor Count
1
ChemAxon
pKa (strongest acidic)
13.75
ChemAxon
pKa (strongest basic)
-0.59
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
3
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
6920596
PubChem Substance
99443693
ChemSpider
5295616
PDB
744
BE0000332
Enoyl-[acyl-carrier-protein] reductase [NADH]
Mycobacterium tuberculosis
# 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
Enoyl-[acyl-carrier-protein] reductase [NADH]
Lipid transport and metabolism
Involved in the resistance against the antituberculosis drugs isoniazid and ethionamide
inhA
None
6.02
28528.0
Mycobacterium tuberculosis
GenBank Gene Database
BX842576
GenBank Protein Database
1524230
UniProtKB
P0A5Y6
UniProt Accession
INHA_MYCTU
EC 1.3.1.9
NADH- dependent enoyl-ACP reductase
>Enoyl-[acyl-carrier-protein] reductase [NADH]
MTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPL
LELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGI
HISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAG
KYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAK
TVCALLSDWLPATTGDIIYADGGAHTQLL
>810 bp
ATGACAGGACTGCTGGACGGCAAACGGATTCTGGTTAGCGGAATCATCACCGACTCGTCG
ATCGCGTTTCACATCGCACGGGTAGCCCAGGAGCAGGGCGCCCAGCTGGTGCTCACCGGG
TTCGACCGGCTGCGGCTGATTCAGCGCATCACCGACCGGCTGCCGGCAAAGGCCCCGCTG
CTCGAACTCGACGTGCAAAACGAGGAGCACCTGGCCAGCTTGGCCGGCCGGGTGACCGAG
GCGATCGGGGCGGGCAACAAGCTCGACGGGGTGGTGCATTCGATTGGGTTCATGCCGCAG
ACCGGGATGGGCATCAACCCGTTCTTCGACGCGCCCTACGCGGATGTGTCCAAGGGCATC
CACATCTCGGCGTATTCGTATGCTTCGATGGCCAAGGCGCTGCTGCCGATCATGAACCCC
GGAGGTTCCATCGTCGGCATGGACTTCGACCCGAGCCGGGCGATGCCGGCCTACAACTGG
ATGACGGTCGCCAAGAGCGCGTTGGAGTCGGTCAACAGGTTCGTGGCGCGCGAGGCCGGC
AAGTACGGTGTGCGTTCGAATCTCGTTGCCGCAGGCCCTATCCGGACGCTGGCGATGAGT
GCGATCGTCGGCGGTGCGCTCGGCGAGGAGGCCGGCGCCCAGATCCAGCTGCTCGAGGAG
GGCTGGGATCAGCGCGCTCCGATCGGCTGGAACATGAAGGATGCGACGCCGGTCGCCAAG
ACGGTGTGCGCGCTGCTGTCTGACTGGCTGCCGGCGACCACGGGTGACATCATCTACGCC
GACGGCGGCGCGCACACCCAATTGCTCTAG
function
oxidoreductase activity
function
catalytic activity
process
metabolism
process
physiological process
"
|
| rdf:type |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object