Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB07583"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"(4R,2S)-5'-(4-(4-CHLOROBENZYLOXY)PYRROLIDIN-2-YLMETHANESULFONYL)ISOQUINOLINE"
|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the isoquinolines and derivatives. These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine.
Isoquinolines and Derivatives
Organic Compounds
Heterocyclic Compounds
Isoquinolines and Derivatives
Benzenesulfonamides
Benzylethers
Chlorobenzenes
Pyridines and Derivatives
Aryl Chlorides
Sulfonyls
Pyrrolidines
Sulfonamides
Dialkyl Ethers
Dialkylamines
Polyamines
Organochlorides
chlorobenzene
aryl chloride
aryl halide
pyridine
benzene
pyrrolidine
sulfonic acid derivative
sulfonamide
sulfonyl
secondary aliphatic amine
polyamine
secondary amine
dialkyl ether
ether
organochloride
organohalogen
amine
organonitrogen compound
logP
2.07
ALOGPS
logS
-5
ALOGPS
Water Solubility
4.41e-03 g/l
ALOGPS
logP
2.2
ChemAxon
IUPAC Name
N-{[(2S,4R)-4-[(4-chlorophenyl)methoxy]pyrrolidin-2-yl]methyl}isoquinoline-5-sulfonamide
ChemAxon
Traditional IUPAC Name
N-{[(2S,4R)-4-[(4-chlorophenyl)methoxy]pyrrolidin-2-yl]methyl}isoquinoline-5-sulfonamide
ChemAxon
Molecular Weight
431.936
ChemAxon
Monoisotopic Weight
431.107039982
ChemAxon
SMILES
[H][C@@]1(CNS(=O)(=O)C2=CC=CC3=CN=CC=C23)C[C@]([H])(CN1)OCC1=CC=C(Cl)C=C1
ChemAxon
Molecular Formula
C21H22ClN3O3S
ChemAxon
InChI
InChI=1S/C21H22ClN3O3S/c22-17-6-4-15(5-7-17)14-28-19-10-18(24-13-19)12-25-29(26,27)21-3-1-2-16-11-23-9-8-20(16)21/h1-9,11,18-19,24-25H,10,12-14H2/t18-,19+/m0/s1
ChemAxon
InChIKey
InChIKey=RLNNFNGBXLTQOB-RBUKOAKNSA-N
ChemAxon
Polar Surface Area (PSA)
80.32
ChemAxon
Refractivity
112.83
ChemAxon
Polarizability
44.63
ChemAxon
Rotatable Bond Count
6
ChemAxon
H Bond Acceptor Count
5
ChemAxon
H Bond Donor Count
2
ChemAxon
pKa (strongest acidic)
10.1
ChemAxon
pKa (strongest basic)
9.17
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
5327110
PubChem Substance
99444054
ChemSpider
4484361
PDB
CQP
BE0003761
cAMP-dependent protein kinase catalytic 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
cAMP-dependent protein kinase catalytic subunit alpha
Involved in ATP binding
Phosphorylates a large number of substrates in the cytoplasm and the nucleus
PRKACA
19p13.1
Cytoplasm (By similarity). Nucleus (By similarity)
None
9.22
40589.4
Human
HUGO Gene Nomenclature Committee (HGNC)
GNC:9380
GeneCards
PRKACA
GenBank Gene Database
X07767
GenBank Protein Database
35479
UniProtKB
P17612
UniProt Accession
KAPCA_HUMAN
PKA C-alpha
>cAMP-dependent protein kinase catalytic subunit alpha
MGNAAAAKKGSEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTLGTGSFGRVML
VKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMV
MEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGY
IQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFF
ADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFAT
TDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF
>1056 bp
ATGGGCAACGCCGCCGCCGCCAAGAAGGGCAGCGAGCAGGAGAGCGTGAAAGAATTCTTA
GCCAAAGCCAAAGAAGATTTTCTTAAAAAATGGGAAAGTCCCGCTCAGAACACAGCCCAC
TTGGATCAGTTTGAACGAATCAAGACCCTCGGCACGGGCTCCTTCGGGCGGGTGATGCTG
GTGAAACACAAGGAGACCGGGAACCACTATGCCATGAAGATCCTCGACAAACAGAAGGTG
GTGAAACTGAAACAGATCGAACACACCCTGAATGAAAAGCGCATCCTGCAAGCTGTCAAC
TTTCCGTTCCTCGTCAAACTCGAGTTCTCCTTCAAGGACAACTCAAACTTATACATGGTC
ATGGAGTACGTGCCCGGCGGGGAGATGTTCTCACACCTACGGCGGATCGGAAGGTTCAGT
GAGCCCCATGCCCGTTTCTACGCGGCCCAGATCGTCCTGACCTTTGAGTATCTGCACTCG
CTGGATCTCATCTACAGGGACCTGAAGCCGGAGAATCTGCTCATTGACCAGCAGGGCTAC
ATTCAGGTGACAGACTTCGGTTTCGCCAAGCGCGTGAAGGGCCGCACTTGGACCTTGTGC
GGCACCCCTGAGTACCTGGCCCCTGAGATTATCCTGAGCAAAGGCTACAACAAGGCCGTG
GACTGGTGGGCCCTGGGGGTTCTTATCTATGAAATGGCCGCTGGCTACCCGCCCTTCTTC
GCAGACCAGCCCATCCAGATCTATGAGAAGATCGTCTCTGGGAAGGTGCGCTTCCCTTCC
CACTTCAGCTCTGACTTGAAGGACCTGCTGCGGAACCTCCTGCAGGTAGATCTCACCAAG
CGCTTTGGGAACCTCAAGAATGGGGTCAACGATATCAAGAACCACAAGTGGTTTGCCACA
ACTGACTGGATTGCCATCTACCAGAGGAAGGTGGAAGCTCCCTTCATACCAAAGTTTAAA
GGCCCTGGGGATACGAGTAACTTTGACGACTATGAGGAAGAAGAAATCCGGGTCTCCATC
AATGAGAAGTGTGGCAAGGAGTTTTCTGAGTTTTAG
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
metabolism
process
macromolecule metabolism
process
biopolymer metabolism
process
protein amino acid phosphorylation
process
biopolymer modification
process
protein modification
process
physiological process
BE0003762
cAMP-dependent protein kinase inhibitor 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
cAMP-dependent protein kinase inhibitor alpha
Involved in cAMP-dependent protein kinase inhibitor act
Extremely potent competitive inhibitor of cAMP-dependent protein kinase activity, this protein interacts with the catalytic subunit of the enzyme after the cAMP-induced dissociation of its regulatory chains
PKIA
8q21.12
None
4.18
7988.4
Human
HUGO Gene Nomenclature Committee (HGNC)
GNC:9017
GeneCards
PKIA
GenBank Gene Database
S76965
GenBank Protein Database
243494
UniProtKB
P61925
UniProt Accession
IPKA_HUMAN
cAMP-dependent protein kinase inhibitor, muscle/brain isoform
PKI-alpha
>cAMP-dependent protein kinase inhibitor alpha
MTDVETTYADFIASGRTGRRNAIHDILVSSASGNSNELALKLAGLDINKTEGEEDAQRSS
TEQSGEAQGEAAKSES
>231 bp
ATGACTGATGTGGAAACTACATATGCAGATTTTATTGCTTCAGGAAGAACAGGTAGAAGA
AATGCAATACATGATATCCTGGTTTCCTCTGCAAGTGGCAACAGCAATGAATTAGCCTTG
AAATTAGCAGGTCTTGATATCAACAAGACAGAAGGTGAAGAAGATGCACAACGAAGTTCT
ACAGAACAAAGTGGGGAAGCCCAGGGAGAAGCAGCAAAATCTGAAAGCTAA
PF02827
PKI
function
enzyme regulator activity
function
enzyme inhibitor activity
function
kinase inhibitor activity
function
protein kinase inhibitor activity
function
cAMP-dependent protein kinase inhibitor activity
process
regulation of kinase activity
process
regulation of protein kinase activity
process
negative regulation of protein kinase activity
process
regulation of biological process
process
regulation of enzyme activity
process
regulation of transferase activity
"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object