Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB03234"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"(4'-{[Allyl(Methyl)Amino]Methyl}-1,1'-Biphenyl-4-Yl)(4-Bromophenyl)Methanone"
|
| rdf:type | |
| ns1:description |
"
experimental
This compound belongs to the benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
Benzophenones
Organic Compounds
Benzenoids
Benzene and Substituted Derivatives
Benzophenones
Diphenylmethanes
Biphenyls and Derivatives
Acetophenones
Benzoyl Derivatives
Bromobenzenes
Aryl Bromides
Ketones
Tertiary Amines
Polyamines
Enolates
Organobromides
biphenyl
acetophenone
benzoyl
bromobenzene
aryl bromide
aryl halide
ketone
tertiary amine
enolate
polyamine
organohalogen
amine
organobromide
carbonyl group
organonitrogen compound
logP
5.79
ALOGPS
logS
-6.7
ALOGPS
Water Solubility
8.61e-05 g/l
ALOGPS
logP
6.52
ChemAxon
IUPAC Name
[(4-{4-[(4-bromophenyl)carbonyl]phenyl}phenyl)methyl](methyl)(prop-2-en-1-yl)amine
ChemAxon
Traditional IUPAC Name
[(4-{4-[(4-bromophenyl)carbonyl]phenyl}phenyl)methyl](methyl)prop-2-en-1-ylamine
ChemAxon
Molecular Weight
420.342
ChemAxon
Monoisotopic Weight
419.088476978
ChemAxon
SMILES
CN(CC=C)CC1=CC=C(C=C1)C1=CC=C(C=C1)C(=O)C1=CC=C(Br)C=C1
ChemAxon
Molecular Formula
C24H22BrNO
ChemAxon
InChI
InChI=1S/C24H22BrNO/c1-3-16-26(2)17-18-4-6-19(7-5-18)20-8-10-21(11-9-20)24(27)22-12-14-23(25)15-13-22/h3-15H,1,16-17H2,2H3
ChemAxon
InChIKey
InChIKey=YATCZCSDJCQNAL-UHFFFAOYSA-N
ChemAxon
Polar Surface Area (PSA)
20.31
ChemAxon
Refractivity
117.1
ChemAxon
Polarizability
44.21
ChemAxon
Rotatable Bond Count
7
ChemAxon
H Bond Acceptor Count
2
ChemAxon
H Bond Donor Count
0
ChemAxon
pKa (strongest basic)
8.53
ChemAxon
Physiological Charge
1
ChemAxon
Number of Rings
3
ChemAxon
Bioavailability
1
ChemAxon
MDDR-Like Rule
true
ChemAxon
PubChem Compound
445986
PubChem Substance
46506368
PDB
R01
BE0001553
Squalene--hopene cyclase
Alicyclobacillus acidocaldarius subsp. acidocaldarius (strain ATCC 27009 / DSM 446 / 104-1A)
# 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
unknown
Squalene--hopene cyclase
Lipid transport and metabolism
Catalyzes the cyclization of squalene into hopene
shc
Cell membrane; peripheral membrane protein
None
5.17
71571.0
Alicyclobacillus acidocaldarius subsp. acidocaldarius (strain ATCC 27009 / DSM 446 / 104-1A)
GenBank Gene Database
M73834
GenBank Protein Database
987617
UniProtKB
P33247
UniProt Accession
SQHC_ALIAD
EC 5.4.99.17
>Squalene--hopene cyclase
MAEQLVEAPAYARTLDRAVEYLLSCQKDEGYWWGPLLSNVTMEAEYVLLCHILDRVDRDR
MEKIRRYLLHEQREDGTWALYPGGPPDLDTTIEAYVALKYIGMSRDEEPMQKALRFIQSQ
GGIESSRVFTRMWLALVGEYPWEKVPMVPPEIMFLGKRMPLNIYEFGSWARATVVALSIV
MSRQPVFPLPERARVPELYETDVPPRRRGAKGGGGWIFDALDRALHGYQKLSVHPFRRAA
EIRALDWLLERQAGDGSWGGIQPPWFYALIALKILDMTQHPAFIKGWEGLELYGVELDYG
GWMFQASISPVWDTGLAVLALRAAGLPADHDRLVKAGEWLLDRQITVPGDWAVKRPNLKP
GGFAFQFDNVYYPDVDDTAVVVWALNTLRLPDERRRRDAMTKGFRWIVGMQSSNGGWGAY
DVDNTSDLPNHIPFCDFGEVTDPPSEDVTAHVLECFGSFGYDDAWKVIRRAVEYLKREQK
PDGSWFGRWGVNYLYGTGAVVSALKAVGIDTREPYIQKALDWVEQHQNPDGGWGEDCRSY
EDPAYAGKGASTPSQTAWALMALIAGGRAESEAARRGVQYLVETQRPDGGWDEPYYTGTG
FPGDFYLGYTMYRHVFPTLALGRYKQAIERR
>1896 bp
ATGGCTGAGCAGTTGGTGGAAGCGCCGGCCTACGCGCGGACGCTGGATCGCGCGGTGGAG
TATCTCCTCTCCTGCCAAAAGGACGAAGGCTACTGGTGGGGGCCGCTTCTGAGCAACGTC
ACGATGGAAGCGGAGTACGTCCTCTTGTGCCACATTCTCGATCGCGTCGATCGGGATCGC
ATGGAGAAGATCCGGCGGTACCTGTTGCACGAGCAGCGCGAGGACGGCACGTGGGCCCTG
TACCCGGGTGGGCCGCCGGACCTCGACACGACCATCGAGGCGTACGTCGCGCTCAAGTAT
ATCGGCATGTCGCGCGACGAGGAGCCGATGCAGAAGGCGCTCCGGTTCATTCAGAGCCAG
GGCGGGATCGAGTCGTCGCGCGTGTTCACGCGGATGTGGCTGGCGCTGGTGGGAGAATAT
CCGTGGGAGAAGGTGCCCATGGTCCCGCCGGAGATCATGTTCCTCGGCAAGCGCATGCCG
CTCAACATCTACGAGTTTGGCTCGTGGGCTCGGGCGACCGTCGTGGCGCTCTCGATTGTG
ATGAGCCGCCAGCCGGTGTTCCCGCTGCCCGAGCGGGCGCGCGTGCCCGAGCTGTACGAG
ACCGACGTGCCTCCGCGCCGGCGCGGCGCCAAGGGAGGGGGTGGGTGGATCTTCGACGCG
CTCGACCGGGCGCTGCACGGGTATCAGAAGCTGTCGGTGCACCCGTTCCGCCGCGCGGCC
GAGATCCGCGCCTTGGACTGGTTGCTCGAGCGCCAGGCCGGAGACGGCAGCTGGGGCGGG
ATTCAGCCGCCTTGGTTTTACGCGCTCATCGCGCTCAAGATTCTCGACATGACGCAGCAT
CCGGCGTTCATCAAGGGCTGGGAAGGTCTAGAGCTGTACGGCGTGGAGCTGGATTACGGA
GGATGGATGTTTCAGGCTTCCATCTCGCCGGTGTGGGACACGGGCCTCGCCGTGCTCGCG
CTGCGCGCTGCGGGGCTTCCGGCCGATCACGACCGCTTGGTCAAGGCGGGCGAGTGGCTG
TTGGACCGGCAGATCACGGTTCCGGGCGACTGGGCGGTGAAGCGCCCGAACCTCAAGCCG
GGCGGGTTCGCGTTCCAGTTCGACAACGTGTACTACCCGGACGTGGACGACACGGCCGTC
GTGGTGTGGGCGCTCAACACCCTGCGCTTGCCGGACGAGCGCCGCAGGCGGGACGCCATG
ACGAAGGGATTCCGCTGGATTGTCGGCATGCAGAGCTCGAACGGCGGTTGGGGCGCCTAC
GACGTCGACAACACGAGCGATCTCCCGAACCACATCCCGTTCTGCGACTTCGGCGAAGTG
ACCGATCCGCCGTCAGAGGACGTCACCGCCCACGTGCTCGAGTGTTTCGGCAGCTTCGGG
TACGATGACGCCTGGAAGGTCATCCGGCGCGCGGTGGAATATCTCAAGCGGGAGCAGAAG
CCGGACGGCAGCTGGTTCGGTCGTTGGGGCGTCAATTACCTCTACGGCACGGGCGCGGTG
GTGTCGGCGCTGAAGGCGGTCGGGATCGACACGCGCGAGCCGTACATTCAAAAGGCGCTC
GACTGGGTCGAGCAGCATCAGAACCCGGACGGCGGCTGGGGCGAGGACTGCCGCTCGTAC
GAGGATCCGGCGTACGCGGGTAAGGGCGCGAGCACCCCGTCGCAGACGGCCTGGGCGCTG
ATGGCGCTCATCGCGGGCGGCAGGGCGGAGTCCGAGGCCGCGCGCCGCGGCGTGCAATAC
CTCGTGGAGACGCAGCGCCCGGACGGCGGCTGGGATGAGCCGTACTACACCGGCACGGCT
TCCCCAGGGGATTTCTACCTCGGCTACACCATGTACCGCCACGTGTTTCCGACGCTCGCG
CTCGGCCGCTACAAGCAAGCCATCGAGCGCAGGTGA
PF00432
Prenyltrans
function
catalytic activity
function
lyase activity
process
physiological process
process
metabolism
"
|
| owl:sameAs |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines/drugbank_small.nt
The resource does not appear as an object