Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB07956"
| Predicate | Value (sorted: none) |
|---|---|
| rdfs:label |
"[1-(3-CHLORO-2-FORMYL-PHENYLCARBAMOYL)-2-METHYL-PROPYL]-CARBAMIC ACID TERT-BUTYL ESTER"
|
| drugbank:description |
"
experimental
This compound belongs to the n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at his terminal nitrogen atom.
N-acyl-alpha Amino Acids and Derivatives
Organic Compounds
Organic Acids and Derivatives
Carboxylic Acids and Derivatives
Amino Acids, Peptides, and Analogues
Alpha Amino Acid Amides
Anilides
Benzoyl Derivatives
Chlorobenzenes
Aryl Chlorides
Secondary Carboxylic Acid Amides
Carbamic Acids and Derivatives
Carboxylic Acids
Enolates
Ethers
Polyamines
Organochlorides
Aldehydes
acetanilide
benzoyl
chlorobenzene
benzene
aryl halide
aryl chloride
secondary carboxylic acid amide
carboxamide group
carbamic acid derivative
ether
enolate
carboxylic acid
polyamine
organohalogen
organochloride
amine
organonitrogen compound
aldehyde
logP
3.15
ALOGPS
logS
-4.4
ALOGPS
Water Solubility
1.34e-02 g/l
ALOGPS
logP
4.2
ChemAxon
IUPAC Name
tert-butyl N-[(1S)-1-[(3-chloro-2-formylphenyl)carbamoyl]-2-methylpropyl]carbamate
ChemAxon
Traditional IUPAC Name
tert-butyl N-[(1S)-1-[(3-chloro-2-formylphenyl)carbamoyl]-2-methylpropyl]carbamate
ChemAxon
Molecular Weight
354.829
ChemAxon
Monoisotopic Weight
354.134634941
ChemAxon
SMILES
[H][C@](NC(=O)OC(C)(C)C)(C(C)C)C(=O)NC1=CC=CC(Cl)=C1C=O
ChemAxon
Molecular Formula
C17H23ClN2O4
ChemAxon
InChI
InChI=1S/C17H23ClN2O4/c1-10(2)14(20-16(23)24-17(3,4)5)15(22)19-13-8-6-7-12(18)11(13)9-21/h6-10,14H,1-5H3,(H,19,22)(H,20,23)/t14-/m0/s1
ChemAxon
InChIKey
InChIKey=GBHYPZDGTWSQFR-AWEZNQCLSA-N
ChemAxon
Polar Surface Area (PSA)
84.5
ChemAxon
Refractivity
94.03
ChemAxon
Polarizability
35.67
ChemAxon
Rotatable Bond Count
7
ChemAxon
H Bond Acceptor Count
3
ChemAxon
H Bond Donor Count
2
ChemAxon
pKa (strongest acidic)
11.96
ChemAxon
pKa (strongest basic)
-6.2
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
1
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
5288602
PubChem Substance
99444427
ChemSpider
4450730
PDB
ICL
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
hydrolase activity
function
peptidase activity
function
endopeptidase activity
function
serine-type endopeptidase activity
function
catalytic activity
process
metabolism
process
macromolecule metabolism
process
protein metabolism
process
cellular protein metabolism
process
proteolysis
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