Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB03395"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"Enalkiren"
|
| rdf:type | |
| drugbank:description |
"
113082-98-7
experimental
This compound belongs to the peptides. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.
Peptides
Organic Compounds
Organic Acids and Derivatives
Carboxylic Acids and Derivatives
Amino Acids, Peptides, and Analogues
N-acyl-alpha Amino Acids and Derivatives
Alpha Amino Acid Amides
Beta Amino Acids and Derivatives
Phenylpropylamines
Amphetamines and Derivatives
Anisoles
Alkyl Aryl Ethers
Imidazoles
Secondary Alcohols
Secondary Carboxylic Acid Amides
1,2-Diols
Carboxylic Acids
Polyamines
Enolates
Monoalkylamines
n-acyl-alpha amino acid or derivative
alpha-amino acid amide
beta amino acid or derivative
amphetamine or derivative
alpha-amino acid or derivative
phenylpropylamine
anisole
phenol ether
alkyl aryl ether
benzene
azole
imidazole
secondary carboxylic acid amide
secondary alcohol
1,2-diol
carboxamide group
ether
polyamine
enolate
carboxylic acid
primary aliphatic amine
amine
alcohol
primary amine
organonitrogen compound
ENALKIREN
logP
2.47
ALOGPS
logS
-4.7
ALOGPS
Water Solubility
1.22e-02 g/l
ALOGPS
logP
1.75
ChemAxon
IUPAC Name
3-amino-N-[(1S)-1-{[(1S)-1-{[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]carbamoyl}-2-(4-methoxyphenyl)ethyl]-3-methylbutanamide
ChemAxon
Traditional IUPAC Name
enalkiren
ChemAxon
Molecular Weight
656.8557
ChemAxon
Monoisotopic Weight
656.426133554
ChemAxon
SMILES
COC1=CC=C(C[C@H](NC(=O)CC(C)(C)N)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)C=C1
ChemAxon
Molecular Formula
C35H56N6O6
ChemAxon
InChI
InChI=1S/C35H56N6O6/c1-22(2)15-30(42)32(44)27(16-23-9-7-6-8-10-23)40-34(46)29(18-25-20-37-21-38-25)41-33(45)28(39-31(43)19-35(3,4)36)17-24-11-13-26(47-5)14-12-24/h11-14,20-23,27-30,32,42,44H,6-10,15-19,36H2,1-5H3,(H,37,38)(H,39,43)(H,40,46)(H,41,45)/t27-,28-,29-,30-,32+/m0/s1
ChemAxon
InChIKey
InChIKey=KQXVERRYBYGQJZ-WRPDIKACSA-N
ChemAxon
Polar Surface Area (PSA)
191.69
ChemAxon
Refractivity
180.16
ChemAxon
Polarizability
72.65
ChemAxon
Rotatable Bond Count
18
ChemAxon
H Bond Acceptor Count
8
ChemAxon
H Bond Donor Count
7
ChemAxon
pKa (strongest acidic)
12.03
ChemAxon
pKa (strongest basic)
9.58
ChemAxon
Physiological Charge
1
ChemAxon
Number of Rings
3
ChemAxon
Bioavailability
0
ChemAxon
MDDR-Like Rule
true
ChemAxon
PubChem Compound
60594
PubChem Substance
46505948
KEGG Compound
C07466
KEGG Drug
D03738
BindingDB
50006202
BE0000270
Renin
Human
inhibitor
# Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/11752352
unknown
Renin
Involved in aspartic-type endopeptidase activity
Renin is a highly specific endopeptidase, whose only known function is to generate angiotensin I from angiotensinogen in the plasma, initiating a cascade of reactions that produce an elevation of blood pressure and increased sodium retention by the kidney
REN
1q32
Secreted protein. Membrane. Associated to membranes via binding to ATP6AP2
None
7.07
45058.0
Human
HUGO Gene Nomenclature Committee (HGNC)
HGNC:9958
GenAtlas
REN
GeneCards
REN
GenBank Gene Database
L00073
GenBank Protein Database
190994
UniProtKB
P00797
UniProt Accession
RENI_HUMAN
Angiotensinogenase
EC 3.4.23.15
Renin precursor
>Renin precursor
MDGWRRMPRWGLLLLLWGSCTFGLPTDTTTFKRIFLKRMPSIRESLKERGVDMARLGPEW
SQPMKRLTLGNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRL
YTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGITVTQMFGEVTEM
PALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVLKEDVFSFYYNRDSENSQSLGG
QIVLGGSDPQHYEGNFHYINLIKTGVWQIQMKGVSVGSSTLLCEDGCLALVDTGASYISG
STSSIEKLMEALGAKKRLFDYVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKK
LCTLAIHAMDIPPPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR
>1221 bp
ATGGATGGATGGAGAAGGATGCCTCGCTGGGGACTGCTGCTGCTGCTCTGGGGCTCCTGT
ACCTTTGGTCTCCCGACAGACACCACCACCTTTAAACGGATCTTCCTCAAGAGAATGCCC
TCAATCCGAGAAAGCCTGAAGGAACGAGGTGTGGACATGGCCAGGCTTGGTCCCGAGTGG
AGCCAACCCATGAAGAGGCTGACACTTGGCAACACCACCTCCTCCGTGATCCTCACCAAC
TACATGGACACCCAGTACTATGGCGAGATTGGCATCGGCACCCCACCCCAGACCTTCAAA
GTCGTCTTTGACACTGGTTCGTCCAATGTTTGGGTGCCCTCCTCCAAGTGCAGCCGTCTC
TACACTGCCTGTGTGTATCACAAGCTCTTCGATGCTTCGGATTCCTCCAGCTACAAGCAC
AATGGAACAGAACTCACCCTCCGCTATTCAACAGGGACAGTCAGTGGCTTTCTCAGCCAG
GACATCATCACCGTGGGTGGAATCACGGTGACACAGATGTTTGGAGAGGTCACGGAGATG
CCCGCCTTACCCTTCATGCTGGCCGAGTTTGATGGGGTTGTGGGCATGGGCTTCATTGAA
CAGGCCATTGGCAGGGTCACCCCTATCTTCGACAACATCATCTCCCAAGGGGTGCTAAAA
GAGGACGTCTTCTCTTTCTACTACAACAGAGATTCCGAGAATTCCCAATCGCTGGGAGGA
CAGATTGTGCTGGGAGGCAGCGACCCCCAGCATTACGAAGGGAATTTCCACTATATCAAC
CTCATCAAGACTGGTGTCTGGCAGATTCAAATGAAGGGGGTGTCTGTGGGGTCATCCACC
TTGCTCTGTGAAGACGGCTGCCTGGCATTGGTAGACACCGGTGCATCCTACATCTCAGGT
TCTACCAGCTCCATAGAGAAGCTCATGGAGGCCTTGGGAGCCAAGAAGAGGCTGTTTGAT
TATGTCGTGAAGTGTAACGAGGGCCCTACACTCCCCGACATCTCTTTCCACCTGGGAGGC
AAAGAATACACGCTCACCAGCGCGGACTATGTATTTCAGGAATCCTACAGTAGTAAAAAG
CTGTGCACACTGGCCATCCACGCCATGGATATCCCGCCACCCACTGGACCCACCTGGGCC
CTGGGGGCCACCTTCATCCGAAAGTTCTACACAGAGTTTGATCGGCGTAACAACCGCATT
GGCTTCGCCTTGGCCCGCTGA
PF07966
A1_Propeptide
PF00026
Asp
function
peptidase activity
function
endopeptidase activity
function
pepsin A activity
function
aspartic-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 |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object