Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB03005"
| Predicate | Value (sorted: none) |
|---|---|
| rdf:type | |
| owl:sameAs | |
| rdfs:label |
"3,8-Diamino-6-Phenyl-5-[6-[1-[2-[(1,2,3,4-Tetrahydro-9-Acridinyl)Amino]Ethyl]-1h-1,2,3-Triazol-5-Yl]Hexyl]-Phenanthridinium"
|
| drugbank:description |
"
experimental
This compound belongs to the phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group.
Phenylquinolines
Organic Compounds
Heterocyclic Compounds
Quinolines and Derivatives
Phenylquinolines
Acridines
Phenanthridines and Derivatives
Phenylpyridines
Aminoquinolines and Derivatives
Isoquinolines and Derivatives
Aminopyridines and Derivatives
Anilines
Primary Aromatic Amines
Pyridinium Derivatives
Triazoles
Polyamines
Secondary Amines
phenanthridine
benzoquinoline
acridine
2-phenylpyridine
aminoquinoline
isoquinoline
aniline
aminopyridine
benzene
pyridinium
primary aromatic amine
pyridine
1,2,3-triazole
azole
polyamine
secondary amine
amine
primary amine
organonitrogen compound
logP
4.42
ALOGPS
logS
-6.4
ALOGPS
Water Solubility
2.96e-04 g/l
ALOGPS
logP
3.09
ChemAxon
IUPAC Name
3,8-diamino-6-phenyl-5-[6-(1-{2-[(1,2,3,4-tetrahydroacridin-9-yl)amino]ethyl}-1H-1,2,3-triazol-5-yl)hexyl]phenanthridin-5-ium
ChemAxon
Traditional IUPAC Name
3,8-diamino-6-phenyl-5-(6-{3-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]-1,2,3-triazol-4-yl}hexyl)phenanthridin-5-ium
ChemAxon
Molecular Weight
661.8603
ChemAxon
Monoisotopic Weight
661.37671848
ChemAxon
SMILES
NC1=CC2=C(C=C1)C1=CC=C(N)C=C1C(C1=CC=CC=C1)=[N+]2CCCCCCC1=CN=NN1CCNC1=C2CCCCC2=NC2=C1C=CC=C2
ChemAxon
Molecular Formula
C42H45N8
ChemAxon
InChI
InChI=1S/C42H44N8/c43-30-19-21-33-34-22-20-31(44)27-40(34)49(42(37(33)26-30)29-12-4-3-5-13-29)24-11-2-1-6-14-32-28-46-48-50(32)25-23-45-41-35-15-7-9-17-38(35)47-39-18-10-8-16-36(39)41/h3-5,7,9,12-13,15,17,19-22,26-28,44H,1-2,6,8,10-11,14,16,18,23-25,43H2,(H,45,47)/p+1
ChemAxon
InChIKey
InChIKey=ISUOMOOYAOQQPZ-UHFFFAOYSA-O
ChemAxon
Polar Surface Area (PSA)
111.55
ChemAxon
Refractivity
217.57
ChemAxon
Polarizability
77.08
ChemAxon
Rotatable Bond Count
12
ChemAxon
H Bond Acceptor Count
6
ChemAxon
H Bond Donor Count
3
ChemAxon
pKa (strongest basic)
8.89
ChemAxon
Physiological Charge
2
ChemAxon
Number of Rings
8
ChemAxon
Bioavailability
0
ChemAxon
MDDR-Like Rule
true
ChemAxon
PubChem Compound
5289508
PubChem Substance
46507327
BindingDB
50149201
PDB
TZ5
BE0000426
Acetylcholinesterase
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
Acetylcholinesterase
Lipid transport and metabolism
Rapidly hydrolyzes choline released into the synapse
ACHE
7q22
Cytoplasmic
None
6.24
67797.0
Human
HUGO Gene Nomenclature Committee (HGNC)
HGNC:108
GenAtlas
ACHE
GeneCards
ACHE
GenBank Gene Database
M55040
GenBank Protein Database
177975
UniProtKB
P22303
UniProt Accession
ACES_HUMAN
Acetylcholinesterase precursor
AChE
EC 3.1.1.7
>Acetylcholinesterase precursor
MRPPQCLLHTPSLASPLLLLLLWLLGGGVGAEGREDAELLVTVRGGRLRGIRLKTPGGPV
SAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPN
RELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSM
NYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASV
GMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPGGTGGNDTEL
VACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFLSDTPEALINAGDFHGLQVLVG
VVKDEGSYFLVYGAPGFSKDNESLISRAEFLAGVRVGVPQVSDLAAEAVVLHYTDWLHPE
DPARLREALSDVVGDHNVVCPVAQLAGRLAAQGARVYAYVFEHRASTLSWPLWMGVPHGY
EIEFIFGIPLDPSRNYTAEEKIFAQRLMRYWANFARTGDPNEPRDPKAPQWPPYTAGAQQ
YVSLDLRPLEVRRGLRAQACAFWNRFLPKLLSATDTLDEAERQWKAEFHRWSSYMVHWKN
QFDHYSKQDRCSDL
>1845 bp
ATGAGGCCCCCGCAGTGTCTGCTGCACACGCCTTCCCTGGCTTCCCCACTCCTTCTCCTC
CTCCTCTGGCTCCTGGGTGGAGGAGTGGGGGCTGAGGGCCGGGAGGATGCAGAGCTGCTG
GTGACGGTGCGTGGGGGCCGGCTGCGGGGCATTCGCCTGAAGACCCCCGGGGGCCCTGTC
TCTGCTTTCCTGGGCATCCCCTTTGCGGAGCCACCCATGGGACCCCGTCGCTTTCTGCCA
CCGGAGCCCAAGCAGCCTTGGTCAGGGGTGGTAGACGCTACAACCTTCCAGAGTGTCTGC
TACCAATATGTGGACACCCTATACCCAGGTTTTGAGGGCACCGAGATGTGGAACCCCAAC
CGTGAGCTGAGCGAGGACTGCCTGTACCTCAACGTGTGGACACCATACCCCCGGCCTACA
TCCCCCACCCCTGTCCTCGTCTGGATCTATGGGGGTGGCTTCTACAGTGGGGCCTCCTCC
TTGGACGTGTACGATGGCCGCTTCTTGGTACAGGCCGAGAGGACTGTGCTGGTGTCCATG
AACTACCGGGTGGGAGCCTTTGGCTTCCTGGCCCTGCCGGGGAGCCGAGAGGCCCCGGGC
AATGTGGGTCTCCTGGATCAGAGGCTGGCCCTGCAGTGGGTGCAGGAGAACGTGGCAGCC
TTCGGGGGTGACCCGACATCAGTGACGCTGTTTGGGGAGAGCGCGGGAGCCGCCTCGGTG
GGCATGCACCTGCTGTCCCCGCCCAGCCGGGGCCTGTTCCACAGGGCCGTGCTGCAGAGC
GGTGCCCCCAATGGACCCTGGGCCACGGTGGGCATGGGAGAGGCCCGTCGCAGGGCCACG
CAGCTGGCCCACCTTGTGGGCTGTCCTCCAGGCGGCACTGGTGGGAATGACACAGAGCTG
GTAGCCTGCCTTCGGACACGACCAGCGCAGGTCCTGGTGAACCACGAATGGCACGTGCTG
CCTCAAGAAAGCGTCTTCCGGTTCTCCTTCGTGCCTGTGGTAGATGGAGACTTCCTCAGT
GACACCCCAGAGGCCCTCATCAACGCGGGAGACTTCCACGGCCTGCAGGTGCTGGTGGGT
GTGGTGAAGGATGAGGGCTCGTATTTTCTGGTTTACGGGGCCCCAGGCTTCAGCAAAGAC
AACGAGTCTCTCATCAGCCGGGCCGAGTTCCTGGCCGGGGTGCGGGTCGGGGTTCCCCAG
GTAAGTGACCTGGCAGCCGAGGCTGTGGTCCTGCATTACACAGACTGGCTGCATCCCGAG
GACCCGGCACGCCTGAGGGAGGCCCTGAGCGATGTGGTGGGCGACCACAATGTCGTGTGC
CCCGTGGCCCAGCTGGCTGGGCGACTGGCTGCCCAGGGTGCCCGGGTCTACGCCTACGTC
TTTGAACACCGTGCTTCCACGCTCTCCTGGCCCCTGTGGATGGGGGTGCCCCACGGCTAC
GAGATCGAGTTCATCTTTGGGATCCCCCTGGACCCCTCTCGAAACTACACGGCAGAGGAG
AAAATCTTCGCCCAGCGACTGATGCGATACTGGGCCAACTTTGCCCGCACAGGGGATCCC
AATGAGCCCCGAGACCCCAAGGCCCCACAATGGCCCCCGTACACGGCGGGGGCTCAGCAG
TACGTTAGTCTGGACCTGCGGCCGCTGGAGGTGCGGCGGGGGCTGCGCGCCCAGGCCTGC
GCCTTCTGGAACCGCTTCCTCCCCAAATTGCTCAGCGCCACCGACACGCTCGACGAGGCG
GAGCGCCAGTGGAAGGCCGAGTTCCACCGCTGGAGCTCCTACATGGTGCACTGGAAGAAC
CAGTTCGACCACTACAGCAAGCAGGATCGCTGCTCAGACCTGTGA
PF00135
COesterase
function
hydrolase activity, acting on ester bonds
function
carboxylic ester hydrolase activity
function
cholinesterase activity
function
catalytic activity
function
hydrolase activity
"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object