Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB08170"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"(1R)-N,6-DIHYDROXY-7-METHOXY-2-[(4-METHOXYPHENYL)SULFONYL]-1,2,3,4-TETRAHYDROISOQUINOLINE-1-CARBOXAMIDE"
|
| rdf:type | |
| ns1: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
Methoxyphenols and Derivatives
Benzenesulfonamides
Anisoles
Alkyl Aryl Ethers
Sulfonyls
Sulfonamides
Hydroxamic Acids
Polyamines
Enolates
Enols
phenol ether
anisole
alkyl aryl ether
phenol derivative
benzene
sulfonamide
sulfonyl
sulfonic acid derivative
hydroxamic acid
carboxamide group
polyamine
enolate
carboxylic acid derivative
enol
ether
amine
organonitrogen compound
logP
1.02
ALOGPS
logS
-2.8
ALOGPS
Water Solubility
6.02e-01 g/l
ALOGPS
logP
1.05
ChemAxon
IUPAC Name
(1R)-N,6-dihydroxy-7-methoxy-2-[(4-methoxybenzene)sulfonyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
ChemAxon
Traditional IUPAC Name
(1R)-N,6-dihydroxy-7-methoxy-2-(4-methoxybenzenesulfonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
ChemAxon
Molecular Weight
408.426
ChemAxon
Monoisotopic Weight
408.099121694
ChemAxon
SMILES
[H][C@]1(N(CCC2=CC(O)=C(OC)C=C12)S(=O)(=O)C1=CC=C(OC)C=C1)C(=O)NO
ChemAxon
Molecular Formula
C18H20N2O7S
ChemAxon
InChI
InChI=1S/C18H20N2O7S/c1-26-12-3-5-13(6-4-12)28(24,25)20-8-7-11-9-15(21)16(27-2)10-14(11)17(20)18(22)19-23/h3-6,9-10,17,21,23H,7-8H2,1-2H3,(H,19,22)/t17-/m1/s1
ChemAxon
InChIKey
InChIKey=AYFCYVLVRYQGME-QGZVFWFLSA-N
ChemAxon
Polar Surface Area (PSA)
125.4
ChemAxon
Refractivity
100.26
ChemAxon
Polarizability
40.33
ChemAxon
Rotatable Bond Count
4
ChemAxon
H Bond Acceptor Count
7
ChemAxon
H Bond Donor Count
3
ChemAxon
pKa (strongest acidic)
8.64
ChemAxon
pKa (strongest basic)
-4.6
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
3
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
15942651
PubChem Substance
99444641
ChemSpider
13085320
PDB
MDW
BE0003690
Matrilysin
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
Matrilysin
Involved in calcium ion binding
Degrades casein, gelatins of types I, III, IV, and V, and fibronectin. Activates procollagenase
MMP7
11q21-q22
Secreted, extracellular space, extracellular matrix (Probable)
None
8.09
29676.6
Human
HUGO Gene Nomenclature Committee (HGNC)
GNC:7174
GeneCards
MMP7
GenBank Gene Database
X07819
GenBank Protein Database
35799
UniProtKB
P09237
UniProt Accession
MMP7_HUMAN
Matrin
Matrix metalloproteinase-7
MMP-7
Pump-1 protease
Uterine metalloproteinase
>Matrilysin
MRLTVLCAVCLLPGSLALPLPQEAGGMSELQWEQAQDYLKRFYLYDSETKNANSLEAKLK
EMQKFFGLPITGMLNSRVIEIMQKPRCGVPDVAEYSLFPNSPKWTSKVVTYRIVSYTRDL
PHITVDRLVSKALNMWGKEIPLHFRKVVWGTADIMIGFARGAHGDSYPFDGPGNTLAHAF
APGTGLGGDAHFDEDERWTDGSSLGINFLYAATHELGHSLGMGHSSDPNAVMYPTYGNGD
PQNFKLSQDDIKGIQKLYGKRSNSRKK
>804 bp
ATGCGACTCACCGTGCTGTGTGCTGTGTGCCTGCTGCCTGGCAGCCTGGCCCTGCCGCTG
CCTCAGGAGGCGGGAGGCATGAGTGAGCTACAGTGGGAACAGGCTCAGGACTATCTCAAG
AGATTTTATCTCTATGACTCAGAAACAAAAAATGCCAACAGTTTAGAAGCCAAACTCAAG
GAGATGCAAAAATTCTTTGGCCTACCTATAACTGGAATGTTAAACTCCCGCGTCATAGAA
ATAATGCAGAAGCCCAGATGTGGAGTGCCAGATGTTGCAGAATACTCACTATTTCCAAAT
AGCCCAAAATGGACTTCCAAAGTGGTCACCTACAGGATCGTATCATATACTCGAGACTTA
CCGCATATTACAGTGGATCGATTAGTGTCAAAGGCTTTAAACATGTGGGGCAAAGAGATC
CCCCTGCATTTCAGGAAAGTTGTATGGGGAACTGCTGACATCATGATTGGCTTTGCGCGA
GGAGCTCATGGGGACTCCTACCCATTTGATGGGCCAGGAAACACGCTGGCTCATGCCTTT
GCGCCTGGGACAGGTCTCGGAGGAGATGCTCACTTCGATGAGGATGAACGCTGGACGGAT
GGTAGCAGTCTAGGGATTAACTTCCTGTATGCTGCAACTCATGAACTTGGCCATTCTTTG
GGTATGGGACATTCCTCTGATCCTAATGCAGTGATGTATCCAACCTATGGAAATGGAGAT
CCCCAAAATTTTAAACTTTCCCAGGATGATATTAAAGGCATTCAGAAACTATATGGAAAG
AGAAGTAATTCAAGAAAGAAATAG
PF00413
Peptidase_M10
PF01471
PG_binding_1
component
extracellular matrix
component
extracellular matrix (sensu Metazoa)
function
ion binding
function
peptidase activity
function
cation binding
function
endopeptidase activity
function
transition metal ion binding
function
metallopeptidase activity
function
zinc ion binding
function
metalloendopeptidase activity
function
binding
function
catalytic activity
function
hydrolase activity
process
macromolecule metabolism
process
peptidoglycan metabolism
process
proteolysis
process
carbohydrate metabolism
process
physiological process
process
protein metabolism
process
metabolism
process
cellular protein metabolism
process
cellular carbohydrate metabolism
"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines/drugbank_small.nt
The resource does not appear as an object