Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB07546"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"[1-(6-{6-[(1-methylethyl)amino]-1H-indazol-1-yl}pyrazin-2-yl)-1H-pyrrol-3-yl]acetic acid"
|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the indazoles. These are compounds containing an indazole, which is structurally characterized by a pyrazole fused to a benzene.
Indazoles
Organic Compounds
Heterocyclic Compounds
Benzopyrazoles
Indazoles
Benzene and Substituted Derivatives
Pyrazines
N-substituted Pyrroles
Pyrazoles
Polyamines
Enolates
Carboxylic Acids
Secondary Amines
substituted pyrrole
pyrazine
benzene
n-substituted pyrrole
azole
pyrazole
pyrrole
carboxylic acid derivative
enolate
secondary amine
carboxylic acid
polyamine
amine
organonitrogen compound
logP
2.6
ALOGPS
logS
-3.4
ALOGPS
Water Solubility
1.67e-01 g/l
ALOGPS
logP
1.61
ChemAxon
IUPAC Name
2-[1-(6-{6-[(propan-2-yl)amino]-1H-indazol-1-yl}pyrazin-2-yl)-1H-pyrrol-3-yl]acetic acid
ChemAxon
Traditional IUPAC Name
(1-{6-[6-(isopropylamino)indazol-1-yl]pyrazin-2-yl}pyrrol-3-yl)acetic acid
ChemAxon
Molecular Weight
376.4118
ChemAxon
Monoisotopic Weight
376.164773914
ChemAxon
SMILES
CC(C)NC1=CC2=C(C=NN2C2=NC(=CN=C2)N2C=CC(CC(O)=O)=C2)C=C1
ChemAxon
Molecular Formula
C20H20N6O2
ChemAxon
InChI
InChI=1S/C20H20N6O2/c1-13(2)23-16-4-3-15-9-22-26(17(15)8-16)19-11-21-10-18(24-19)25-6-5-14(12-25)7-20(27)28/h3-6,8-13,23H,7H2,1-2H3,(H,27,28)
ChemAxon
InChIKey
InChIKey=BBYRUZKRFAIQSR-UHFFFAOYSA-N
ChemAxon
Polar Surface Area (PSA)
97.86
ChemAxon
Refractivity
117.48
ChemAxon
Polarizability
40.01
ChemAxon
Rotatable Bond Count
6
ChemAxon
H Bond Acceptor Count
6
ChemAxon
H Bond Donor Count
2
ChemAxon
pKa (strongest acidic)
3.85
ChemAxon
pKa (strongest basic)
4.48
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
16224058
PubChem Substance
99444017
ChemSpider
17351297
PDB
CCK
BE0003984
Casein kinase II subunit alpha'
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
Casein kinase II subunit alpha'
Involved in ATP binding
Casein kinases are operationally defined by their preferential utilization of acidic proteins such as caseins as substrates. The alpha and alpha' chains contain the catalytic site. Participates in Wnt signaling. CK2 phosphorylates 'Ser-392' of p53/TP53 following UV irradiation
CSNK2A2
16q21
None
8.82
41212.9
Human
HUGO Gene Nomenclature Committee (HGNC)
GNC:2459
GeneCards
CSNK2A2
GenBank Gene Database
M55268
GenBank Protein Database
177838
UniProtKB
P19784
UniProt Accession
CSK22_HUMAN
CK II
>Casein kinase II subunit alpha'
MPGPAAGSRARVYAEVNSLRSREYWDYEAHVPSWGNQDDYQLVRKLGRGKYSEVFEAINI
TNNERVVVKILKPVKKKKIKREVKILENLRGGTNIIKLIDTVKDPVSKTPALVFEYINNT
DFKQLYQILTDFDIRFYMYELLKALDYCHSKGIMHRDVKPHNVMIDHQQKKLRLIDWGLA
EFYHPAQEYNVRVASRYFKGPELLVDYQMYDYSLDMWSLGCMLASMIFRREPFFHGQDNY
DQLVRIAKVLGTEELYGYLKKYHIDLDPHFNDILGQHSRKRWENFIHSENRHLVSPEALD
LLDKLLRYDHQQRLTAKEAMEHPYFYPVVKEQSQPCADNAVLSSGLTAAR
>1053 bp
ATGCCCGGCCCGGCCGCGGGCAGCAGGGCCCGGGTCTACGCCGAGGTGAACAGTCTGAGG
AGCCGCGAGTACTGGGACTACGAGGCTCACGTCCCGAGCTGGGGTAATCAAGATGATTAC
CAACTGGTTCGAAAACTTGGTCGGGGAAAATATAGTGAAGTATTTGAGGCCATTAATATC
ACCAACAATGAGAGAGTGGTTGTAAAAATCCTGAAGCCAGTGAAGAAAAAGAAGATAAAA
CGAGAGGTTAAGATTCTGGAGAACCTTCGTGGTGGAACAAATATCATTAAGCTGATTGAC
ACTGTAAAGGACCCCGTGTCAAAGACACCAGCTTTGGTATTTGAATATATCAATAATACA
GATTTTAAGCAACTCTACCAGATCCTGACAGACTTTGATATCCGGTTTTATATGTATGAA
CTACTTAAAGCTCTGGATTACTGCCACAGCAAGGGAATCATGCACAGGGATGTGAAACCT
CACAATGTCATGATAGATCACCAACAGAAAAAGCTGCGACTGATAGATTGGGGTCTGGCA
GAATTCTATCATCCTGCTCAGGAGTACAATGTTCGTGTAGCCTCAAGGTACTTCAAGGGA
CCAGAGCTCCTCGTGGACTATCAGATGTATGATTATAGCTTGGACATGTGGAGTTTGGGC
TGTATGTTAGCAAGCATGATCTTTCGAAGGGAACCATTCTTCCATGGACAGGACAACTAT
GACCAGCTTGTTCGCATTGCCAAGGTTCTGGGTACAGAAGAACTGTATGGGTATCTGAAG
AAGTATCACATAGACCTAGATCCACACTTCAACGATATCCTGGGACAACATTCACGGAAA
CGCTGGGAAAACTTTATCCATAGTGAGAACAGACACCTTGTCAGCCCTGAGGCCCTAGAT
CTTCTGGACAAACTTCTGCGATACGACCATCAACAGAGACTGACTGCCAAAGAGGCCATG
GAGCACCCATACTTCTACCCTGTGGTGAAGGAGCAGTCCCAGCCTTGTGCAGACAATGCT
GTGCTTTCCAGTGGTCTCACGGCAGCACGATGA
PF00069
Pkinase
function
ATP binding
function
catalytic activity
function
transferase activity, transferring phosphorus-containing groups
function
kinase activity
function
protein kinase activity
function
protein serine/threonine kinase activity
function
nucleotide binding
function
purine nucleotide binding
function
adenyl nucleotide binding
function
binding
function
transferase activity
process
physiological process
process
metabolism
process
macromolecule metabolism
process
biopolymer metabolism
process
protein amino acid phosphorylation
process
biopolymer modification
process
protein modification
"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object