Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB07113"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"(2S)-6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2-(3,5-DIFLUOROPHENYL)-4-(3-METHOXYPROPYL)-2H-1,4-BENZOXAZIN-3(4H)-ONE"
|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond.
Phenylpyrimidines
Organic Compounds
Heterocyclic Compounds
Diazines
Pyrimidines and Pyrimidine Derivatives
Benzoxazinones
Benzomorpholines
Aminopyrimidines and Derivatives
Alkyl Aryl Ethers
Fluorobenzenes
Primary Aromatic Amines
Aryl Fluorides
Tertiary Carboxylic Acid Amides
Tertiary Amines
Polyamines
Carboxylic Acids
Organofluorides
benzomorpholine
benzoxazine
aminopyrimidine
fluorobenzene
alkyl aryl ether
oxazinane
benzene
aryl halide
primary aromatic amine
aryl fluoride
tertiary carboxylic acid amide
tertiary amine
carboxamide group
polyamine
ether
carboxylic acid
carboxylic acid derivative
primary amine
organohalogen
organofluoride
amine
organonitrogen compound
logP
3.14
ALOGPS
logS
-4.4
ALOGPS
Water Solubility
1.76e-02 g/l
ALOGPS
logP
3.02
ChemAxon
IUPAC Name
(2S)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one
ChemAxon
Traditional IUPAC Name
(2S)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2H-1,4-benzoxazin-3-one
ChemAxon
Molecular Weight
469.4838
ChemAxon
Monoisotopic Weight
469.192546101
ChemAxon
SMILES
[H][C@]1(OC2=C(C=C(C=C2)C2=C(N)N=C(N)N=C2CC)N(CCCOC)C1=O)C1=CC(F)=CC(F)=C1
ChemAxon
Molecular Formula
C24H25F2N5O3
ChemAxon
InChI
InChI=1S/C24H25F2N5O3/c1-3-17-20(22(27)30-24(28)29-17)13-5-6-19-18(11-13)31(7-4-8-33-2)23(32)21(34-19)14-9-15(25)12-16(26)10-14/h5-6,9-12,21H,3-4,7-8H2,1-2H3,(H4,27,28,29,30)/t21-/m0/s1
ChemAxon
InChIKey
InChIKey=KHZQOXQOUCGGGA-NRFANRHFSA-N
ChemAxon
Polar Surface Area (PSA)
116.59
ChemAxon
Refractivity
125.32
ChemAxon
Polarizability
47.13
ChemAxon
Rotatable Bond Count
7
ChemAxon
H Bond Acceptor Count
7
ChemAxon
H Bond Donor Count
2
ChemAxon
pKa (strongest acidic)
17.25
ChemAxon
pKa (strongest basic)
7.77
ChemAxon
Physiological Charge
1
ChemAxon
Number of Rings
4
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
MDDR-Like Rule
true
ChemAxon
PubChem Compound
20843156
PubChem Substance
99443584
ChemSpider
20153226
PDB
4IG
BE0000270
Renin
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
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
hydrolase activity
function
peptidase activity
function
endopeptidase activity
function
pepsin A activity
function
aspartic-type endopeptidase activity
function
catalytic activity
process
metabolism
process
macromolecule metabolism
process
protein metabolism
process
cellular protein metabolism
process
proteolysis
process
physiological process
"
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All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object