Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB04336"
| Predicate | Value (sorted: none) |
|---|---|
| rdf:type | |
| rdfs:label |
"1-(4-Amidinophenyl)-3-(4-Chlorophenyl)Urea"
|
| drugbank:description |
"
experimental
This compound belongs to the chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety.
Chlorobenzenes
Organic Compounds
Benzenoids
Benzene and Substituted Derivatives
Halobenzenes
Aryl Chlorides
Polyamines
Carboxamidines
Organochlorides
aryl halide
aryl chloride
polyamine
amidine
carboxylic acid amidine
organohalogen
organochloride
amine
organonitrogen compound
logP
2.3
ALOGPS
logS
-3.5
ALOGPS
Water Solubility
9.31e-02 g/l
ALOGPS
logP
2.03
ChemAxon
IUPAC Name
3-(4-carbamimidoylphenyl)-1-(4-chlorophenyl)urea
ChemAxon
Traditional IUPAC Name
3-(4-carbamimidoylphenyl)-1-(4-chlorophenyl)urea
ChemAxon
Molecular Weight
288.732
ChemAxon
Monoisotopic Weight
288.077788765
ChemAxon
SMILES
NC(=N)C1=CC=C(NC(=O)NC2=CC=C(Cl)C=C2)C=C1
ChemAxon
Molecular Formula
C14H13ClN4O
ChemAxon
InChI
InChI=1S/C14H13ClN4O/c15-10-3-7-12(8-4-10)19-14(20)18-11-5-1-9(2-6-11)13(16)17/h1-8H,(H3,16,17)(H2,18,19,20)
ChemAxon
InChIKey
InChIKey=HQWKMDKTTCPCMQ-UHFFFAOYSA-N
ChemAxon
Polar Surface Area (PSA)
91
ChemAxon
Refractivity
92.53
ChemAxon
Polarizability
28.26
ChemAxon
Rotatable Bond Count
3
ChemAxon
H Bond Acceptor Count
3
ChemAxon
H Bond Donor Count
4
ChemAxon
pKa (strongest acidic)
11.76
ChemAxon
pKa (strongest basic)
11.14
ChemAxon
Physiological Charge
1
ChemAxon
Number of Rings
2
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
2014
PubChem Substance
46506019
ChemSpider
1937
PDB
GP6
BE0001739
Trypsin-1
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
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/guidelines2/drugbank_small.nt
The resource does not appear as an object