Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB03202"
| Predicate | Value (sorted: none) |
|---|---|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the pyrimidones. These are compounds whose pyrimidine ring bears a ketone.
Pyrimidones
Organic Compounds
Heterocyclic Compounds
Diazines
Pyrimidines and Pyrimidine Derivatives
Anilines
Primary Aromatic Amines
Hydropyrimidines
Sulfonyls
Sulfonamides
Secondary Carboxylic Acid Amides
Ketones
Polyamines
Enolates
Carboxylic Acids
Organofluorides
Alkyl Fluorides
hydropyrimidine
benzene
primary aromatic amine
sulfonamide
sulfonyl
sulfonic acid derivative
secondary carboxylic acid amide
carboxamide group
ketone
carboxylic acid
carboxylic acid derivative
enolate
polyamine
organonitrogen compound
organohalogen
organofluoride
amine
primary amine
carbonyl group
alkyl halide
alkyl fluoride
logP
1.94
ALOGPS
logS
-5.1
ALOGPS
Water Solubility
4.22e-03 g/l
ALOGPS
logP
0.46
ChemAxon
IUPAC Name
2-[2-(4-aminophenyl)-5-methanesulfonamido-6-oxo-1,6-dihydropyrimidin-1-yl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]acetamide
ChemAxon
Traditional IUPAC Name
2-[2-(4-aminophenyl)-5-methanesulfonamido-6-oxopyrimidin-1-yl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]acetamide
ChemAxon
Molecular Weight
489.469
ChemAxon
Monoisotopic Weight
489.129374144
ChemAxon
SMILES
[H][C@](NC(=O)CN1C(=O)C(NS(C)(=O)=O)=CN=C1C1=CC=C(N)C=C1)(C(C)C)C(=O)C(F)(F)F
ChemAxon
Molecular Formula
C19H22F3N5O5S
ChemAxon
InChI
InChI=1S/C19H22F3N5O5S/c1-10(2)15(16(29)19(20,21)22)25-14(28)9-27-17(11-4-6-12(23)7-5-11)24-8-13(18(27)30)26-33(3,31)32/h4-8,10,15,26H,9,23H2,1-3H3,(H,25,28)/t15-/m0/s1
ChemAxon
InChIKey
InChIKey=JWSWTHSJMGVOKE-HNNXBMFYSA-N
ChemAxon
Polar Surface Area (PSA)
151.03
ChemAxon
Refractivity
113.23
ChemAxon
Polarizability
44.81
ChemAxon
Rotatable Bond Count
8
ChemAxon
H Bond Acceptor Count
7
ChemAxon
H Bond Donor Count
3
ChemAxon
pKa (strongest acidic)
6.87
ChemAxon
pKa (strongest basic)
3.58
ChemAxon
Physiological Charge
-1
ChemAxon
Number of Rings
2
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
PubChem Compound
5289459
PubChem Substance
46505663
ChemSpider
4451425
PDB
TFI
BE0003758
Chymotrypsin-like elastase family member 1
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
Chymotrypsin-like elastase family member 1
Involved in calcium ion binding
Acts upon elastin
CELA1
12q13
Secreted
None
8.38
27798.0
Human
HUGO Gene Nomenclature Committee (HGNC)
GNC:3308
GeneCards
CELA1
GenBank Gene Database
AF120493
GenBank Protein Database
4731318
UniProtKB
Q9UNI1
UniProt Accession
CELA1_HUMAN
Elastase-1
>Chymotrypsin-like elastase family member 1
MLVLYGHSTQDLPETNARVVGGTEAGRNSWPSQISLQYRSGGSRYHTCGGTLIRQNWVMT
AAHCVDYQKTFRVVAGDHNLSQNDGTEQYVSVQKIVVHPYWNSDNVAAGYDIALLRLAQS
VTLNSYVQLGVLPQEGAILANNSPCYITGWGKTKTNGQLAQTLQQAYLPSVDYAICSSSS
YWGSTVKNTMVCAGGDGVRSGCQGDSGGPLHCLVNGKYSVHGVTSFVSSRGCNVSRKPTV
FTQVSAYISWINNVIASN
>777 bp
ATGCTGGTCCTTTATGGACACAGCACCCAGGACCTTCCGGAAACCAATGCCCGCGTAGTC
GGAGGGACTGAGGCCGGGAGGAATTCCTGGCCCTCTCAGATTTCCCTCCAGTACCGGTCT
GGAGGTTCCCGGTATCACACCTGTGGAGGGACCCTTATCAGACAGAACTGGGTGATGACA
GCTGCTCACTGCGTGGATTACCAGAAGACTTTCCGCGTGGTGGCTGGAGACCATAACCTG
AGCCAGAATGATGGCACTGAGCAGTACGTGAGTGTGCAGAAGATCGTGGTGCATCCATAC
TGGAACAGCGATAACGTGGCTGCCGGCTATGACATCGCCCTGCTGCGCCTGGCCCAGAGC
GTTACCCTCAATAGCTATGTCCAGCTGGGTGTTCTGCCCCAGGAGGGAGCCATCCTGGCT
AACAACAGTCCCTGCTACATCACAGGCTGGGGCAAGACCAAGACCAATGGGCAGCTGGCC
CAGACCCTGCAGCAGGCTTACCTGCCCTCTGTGGACTATGCCATCTGCTCCAGCTCCTCC
TACTGGGGCTCCACTGTGAAGAACACCATGGTGTGTGCTGGTGGAGATGGAGTTCGCTCT
GGATGCCAGGGTGACTCTGGGGGCCCCCTCCATTGCTTGGTGAATGGCAAGTATTCTCTC
CATGGAGTGACCAGCTTTGTGTCCAGCCGGGGCTGTAATGTCTCCAGGAAGCCTACAGTC
TTCACCCAGGTCTCTGCTTACATCTCCTGGATAAATAATGTCATCGCCTCCAACTGA
PF00089
Trypsin
function
peptidase activity
function
endopeptidase activity
function
serine-type endopeptidase activity
function
catalytic activity
function
hydrolase activity
process
protein metabolism
process
cellular protein metabolism
process
proteolysis
process
physiological process
process
metabolism
process
macromolecule metabolism
"
|
| owl:sameAs | |
| rdfs:label |
"2-[5-Methanesulfonylamino-2-(4-Aminophenyl)-6-Oxo-1,6-Dihydro-1-Pyrimidinyl]-N-(3,3,3-Trifluoro-1-Isopropyl-2-Oxopropyl)Acetamide"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object