Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB07397"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"(5S)-5-(2-amino-2-oxoethyl)-4-oxo-N-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methyl]-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidine-2-carboxamide"
|
| rdf:type | |
| ns1:description |
"
experimental
This compound belongs to the benzoxazinones. These are organic compounds containing a benzene fused to an oxazine ring (a six-member aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom) breaing a ketone group.
Benzoxazinones
Organic Compounds
Heterocyclic Compounds
Benzoxazines
Benzoxazinones
Benzomorpholines
Pyrimidinecarboxylic Acids and Derivatives
Pyrimidones
Alkyl Aryl Ethers
Benzene and Substituted Derivatives
Thiophenes
Primary Carboxylic Acid Amides
Secondary Carboxylic Acid Amides
Enolates
Carboxylic Acids
Polyamines
pyrimidine-2-carboxylic acid or derivative
alkyl aryl ether
pyrimidone
pyrimidine
benzene
oxazinane
thiophene
secondary carboxylic acid amide
carboxamide group
primary carboxylic acid amide
enolate
polyamine
carboxylic acid derivative
ether
carboxylic acid
amine
organonitrogen compound
logP
1.35
ALOGPS
logS
-4.4
ALOGPS
Water Solubility
2.02e-02 g/l
ALOGPS
logP
0.79
ChemAxon
IUPAC Name
(13S)-13-(carbamoylmethyl)-3-oxo-N-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methyl]-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-triene-5-carboxamide
ChemAxon
Traditional IUPAC Name
(13S)-13-(carbamoylmethyl)-3-oxo-N-[(3-oxo-2,4-dihydro-1,4-benzoxazin-6-yl)methyl]-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-triene-5-carboxamide
ChemAxon
Molecular Weight
467.498
ChemAxon
Monoisotopic Weight
467.126339497
ChemAxon
SMILES
[H][C@@]1(CC(N)=O)CCCC2=C1C1=C(S2)N=C(NC1=O)C(=O)NCC1=CC=C2OCC(=O)NC2=C1
ChemAxon
Molecular Formula
C22H21N5O5S
ChemAxon
InChI
InChI=1S/C22H21N5O5S/c23-15(28)7-11-2-1-3-14-17(11)18-20(30)26-19(27-22(18)33-14)21(31)24-8-10-4-5-13-12(6-10)25-16(29)9-32-13/h4-6,11H,1-3,7-9H2,(H2,23,28)(H,24,31)(H,25,29)(H,26,27,30)/t11-/m0/s1
ChemAxon
InChIKey
InChIKey=ITADELAVAWJACR-NSHDSACASA-N
ChemAxon
Polar Surface Area (PSA)
151.98
ChemAxon
Refractivity
121.61
ChemAxon
Polarizability
47.15
ChemAxon
Rotatable Bond Count
5
ChemAxon
H Bond Acceptor Count
6
ChemAxon
H Bond Donor Count
4
ChemAxon
pKa (strongest acidic)
7.43
ChemAxon
pKa (strongest basic)
0.67
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
5
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
25174099
PubChem Substance
99443868
PDB
AXA
BE0001182
Neutrophil collagenase
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
Neutrophil collagenase
Involved in protease activity and collagen degradation
Can degrade fibrillar type I, II, and III collagens
MMP8
11q22.3
Cytoplasmic granule. Note=Stored in intracellular granules
None
6.86
53413.0
Human
HUGO Gene Nomenclature Committee (HGNC)
HGNC:7175
GenAtlas
MMP8
GeneCards
MMP8
GenBank Gene Database
J05556
GenBank Protein Database
180618
UniProtKB
P22894
UniProt Accession
MMP8_HUMAN
EC 3.4.24.34
Matrix metalloproteinase-8
MMP-8
Neutrophil collagenase precursor
PMNL collagenase
PMNL-CL
>Neutrophil collagenase precursor
MFSLKTLPFLLLLHVQISKAFPVSSKEKNTKTVQDYLEKFYQLPSNQYQSTRKNGTNVIV
EKLKEMQRFFGLNVTGKPNEETLDMMKKPRCGVPDSGGFMLTPGNPKWERTNLTYRIRNY
TPQLSEAEVERAIKDAFELWSVASPLIFTRISQGEADINIAFYQRDHGDNSPFDGPNGIL
AHAFQPGQGIGGDAHFDAEETWTNTSANYNLFLVAAHEFGHSLGLAHSSDPGALMYPNYA
FRETSNYSLPQDDIDGIQAIYGLSSNPIQPTGPSTPKPCDPSLTFDAITTLRGEILFFKD
RYFWRRHPQLQRVEMNFISLFWPSLPTGIQAAYEDFDRDLIFLFKGNQYWALSGYDILQG
YPKDISNYGFPSSVQAIDAAVFYRSKTYFFVNDQFWRYDNQRQFMEPGYPKSISGAFPGI
ESKVDAVFQQEHFFHVFSGPRYYAFDLIAQRVTRVARGNKWLNCRYG
>1404 bp
ATGTTCTCCCTGAAGACGCTTCCATTTCTGCTCTTACTCCATGTGCAGATTTCCAAGGCC
TTTCCTGTATCTTCTAAAGAGAAAAATACAAAAACTGTTCAGGACTACCTGGAAAAGTTC
TACCAATTACCAAGCAACCAGTATCAGTCTACAAGGAAGAATGGCACTAATGTGATCGTT
GAAAAGCTTAAAGAAATGCAGCGATTTTTTGGGTTGAATGTGACGGGGAAGCCAAATGAG
GAAACTCTGGACATGATGAAAAAGCCTCGCTGTGGAGTGCCTGACAGTGGTGGTTTTATG
TTAACCCCAGGAAACCCCAAGTGGGAACGCACTAACTTGACCTACAGGATTCGAAACTAT
ACCCCACAGCTGTCAGAGGCTGAGGTAGAAAGAGCTATCAAGGATGCCTTTGAACTCTGG
AGTGTTGCATCACCTCTCATCTTCACCAGGATCTCACAGGGAGAGGCAGATATCAACATT
GCTTTTTACCAAAGAGATCACGGTGACAATTCTCCATTTGATGGACCCAATGGAATCCTT
GCTCATGCCTTTCAGCCAGGCCAAGGTATTGGAGGAGATGCTCATTTTGATGCCGAAGAA
ACATGGACCAACACCTCCGCAAATTACAACTTGTTTCTTGTTGCTGCTCATGAATTTGGC
CATTCTTTGGGGCTCGCTCACTCCTCTGACCCTGGTGCCTTGATGTATCCCAACTATGCT
TTCAGGGAAACCAGCAACTACTCACTCCCTCAAGATGACATCGATGGCATTCAGGCCATC
TATGGACTTTCAAGCAACCCTATCCAACCTACTGGACCAAGCACACCCAAACCCTGTGAC
CCCAGTTTGACATTTGATGCTATCACCACACTCCGTGGAGAAATACTTTTCTTTAAAGAC
AGGTACTTCTGGAGAAGGCATCCTCAGCTACAAAGAGTCGAAATGAATTTTATTTCTCTA
TTCTGGCCATCCCTTCCAACTGGTATACAGGCTGCTTATGAAGATTTTGACAGAGACCTC
ATTTTCCTATTTAAAGGCAACCAATACTGGGCTCTGAGTGGCTATGATATTCTGCAAGGT
TATCCCAAGGATATATCAAACTATGGCTTCCCCAGCAGCGTCCAAGCAATTGACGCAGCT
GTTTTCTACAGAAGTAAAACATACTTCTTTGTAAATGACCAATTCTGGAGATATGATAAC
CAAAGACAATTCATGGAGCCAGGTTATCCCAAAAGCATATCAGGTGCCTTTCCAGGAATA
GAGAGTAAAGTTGATGCAGTTTTCCAGCAAGAACATTTCTTCCATGTCTTCAGTGGACCA
AGATATTACGCATTTGATCTTATTGCTCAGAGAGTTACCAGAGTTGCAAGAGGCAATAAA
TGGCTTAACTGTAGATATGGCTGA
PF00045
Hemopexin
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