Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB02269"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"[4-({[5-Benzyloxy-1-(3-Carbamimidoyl-Benzyl)-1h-Indole-2-Carbonyl]-Amino}-Methyl)-Phenyl]-Trimethyl-Ammonium"
|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the indolecarboxamides and derivatives. These are compounds containing a carboxamide group attached to an indole.
Indolecarboxamides and Derivatives
Organic Compounds
Heterocyclic Compounds
Indoles and Derivatives
Indolecarboxylic Acids and Derivatives
Indoles
Benzylethers
Pyrrole Carboxamides
Phenol Ethers
Alkyl Aryl Ethers
N-substituted Pyrroles
Secondary Carboxylic Acid Amides
Enolates
Carboxamidines
Polyamines
Carboxylic Acids
benzylether
indole
pyrrole-2-carboxamide
pyrrole-2-carboxylic acid or derivative
phenol ether
alkyl aryl ether
substituted pyrrole
n-substituted pyrrole
benzene
pyrrole
carboxamide group
secondary carboxylic acid amide
polyamine
enolate
amidine
ether
carboxylic acid amidine
carboxylic acid derivative
carboxylic acid
organonitrogen compound
amine
logP
1.21
ALOGPS
logS
-6.5
ALOGPS
Water Solubility
2.00e-04 g/l
ALOGPS
logP
1.29
ChemAxon
IUPAC Name
4-({[5-(benzyloxy)-1-[(3-carbamimidoylphenyl)methyl]-1H-indol-2-yl]formamido}methyl)-N,N,N-trimethylanilinium
ChemAxon
Traditional IUPAC Name
4-({[5-(benzyloxy)-1-[(3-carbamimidoylphenyl)methyl]indol-2-yl]formamido}methyl)-N,N,N-trimethylanilinium
ChemAxon
Molecular Weight
546.6819
ChemAxon
Monoisotopic Weight
546.286900421
ChemAxon
SMILES
C[N+](C)(C)C1=CC=C(CNC(=O)C2=CC3=C(C=CC(OCC4=CC=CC=C4)=C3)N2CC2=CC=CC(=C2)C(N)=N)C=C1
ChemAxon
Molecular Formula
C34H36N5O2
ChemAxon
InChI
InChI=1S/C34H35N5O2/c1-39(2,3)29-14-12-24(13-15-29)21-37-34(40)32-20-28-19-30(41-23-25-8-5-4-6-9-25)16-17-31(28)38(32)22-26-10-7-11-27(18-26)33(35)36/h4-20H,21-23H2,1-3H3,(H3-,35,36,37,40)/p+1
ChemAxon
InChIKey
InChIKey=UFKJQTGPBFWMGT-UHFFFAOYSA-O
ChemAxon
Polar Surface Area (PSA)
93.13
ChemAxon
Refractivity
187.49
ChemAxon
Polarizability
63.14
ChemAxon
Rotatable Bond Count
10
ChemAxon
H Bond Acceptor Count
4
ChemAxon
H Bond Donor Count
3
ChemAxon
pKa (strongest acidic)
14.73
ChemAxon
pKa (strongest basic)
11.49
ChemAxon
Physiological Charge
2
ChemAxon
Number of Rings
5
ChemAxon
Bioavailability
1
ChemAxon
MDDR-Like Rule
true
ChemAxon
PubChem Compound
446978
PubChem Substance
46507131
ChemSpider
394195
PDB
IMA
BE0001739
Trypsin-1
Human
# Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284
# Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423
# 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
Trypsin-1
Involved in protease activity
Preferential cleavage:Arg-|-Xaa, Lys-|-Xaa
PRSS1
7q32-qter|7q34
Secreted protein; extracellular space
None
6.48
26558.0
Human
HUGO Gene Nomenclature Committee (HGNC)
HGNC:9475
GenAtlas
PRSS1
GeneCards
PRSS1
GenBank Gene Database
M22612
GenBank Protein Database
521216
UniProtKB
P07477
UniProt Accession
TRY1_HUMAN
Cationic trypsinogen
EC 3.4.21.4
Serine protease 1
Trypsin I
Trypsin-1 precursor
>Trypsin-1 precursor
MNPLLILTFVAAALAAPFDDDDKIVGGYNCEENSVPYQVSLNSGYHFCGGSLINEQWVVS
AGHCYKSRIQVRLGEHNIEVLEGNEQFINAAKIIRHPQYDRKTLNNDIMLIKLSSRAVIN
ARVSTISLPTAPPATGTKCLISGWGNTASSGADYPDELQCLDAPVLSQAKCEASYPGKIT
SNMFCVGFLEGGKDSCQGDSGGPVVCNGQLQGVVSWGDGCAQKNKPGVYTKVYNYVKWIK
NTIAANS
>744 bp
ATGAATCCACTCCTGATCCTTACCTTTGTGGCAGCTGCTCTTGCTGCCCCCTTTGATGAT
GATGACAAGATCGTTGGGGGCTACAACTGTGAGGAGAATTCTGTCCCCTACCAGGTGTCC
CTGAATTCTGGCTACCACTTCTGTGGTGGCTCCCTCATCAACGAACAGTGGGTGGTATCA
GCAGGCCACTGCTACAAGTCCCGCATCCAGGTGAGACTGGGAGAGCACAACATCGAAGTC
CTGGAGGGGAATGAGCAGTTCATCAATGCAGCCAAGATCATCCGCCACCCCCAATACGAC
AGGAAGACTCTGAACAATGACATCATGTTAATCAAGCTCTCCTCACGTGCAGTAATCAAC
GCCCGCGTGTCCACCATCTCTCTGCCCACCGCCCCTCCAGCCACTGGCACGAAGTGCCTC
ATCTCTGGCTGGGGCAACACTGCGAGCTCTGGCGCCGACTACCCAGACGAGCTGCAGTGC
CTGGATGCTCCTGTGCTGAGCCAGGCTAAGTGTGAAGCCTCCTACCCTGGAAAGATTACC
AGCAACATGTTCTGTGTGGGCTTCCTTGAGGGAGGCAAGGATTCATGTCAGGGTGATTCT
GGTGGCCCTGTGGTCTGCAATGGACAGCTCCAAGGAGTTGTCTCCTGGGGTGATGGCTGT
GCCCAGAAGAACAAGCCTGGAGTCTACACCAAGGTCTACAACTACGTGAAATGGATTAAG
AACACCATAGCTGCCAATAGCTAA
PF00089
Trypsin
function
catalytic activity
function
hydrolase activity
function
peptidase activity
function
endopeptidase activity
function
serine-type endopeptidase activity
process
metabolism
process
macromolecule metabolism
process
protein metabolism
process
cellular protein metabolism
process
proteolysis
process
physiological process
"
|
| owl:sameAs |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object