Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB08458"
| Predicate | Value (sorted: none) |
|---|---|
| drugbank: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
Acetophenones
Phenol Ethers
Benzoyl Derivatives
Alkyl Aryl Ethers
Bromobenzenes
Aryl Bromides
Tertiary Amines
Ketones
Polyamines
Enolates
Organobromides
acetophenone
benzoyl
phenol ether
alkyl aryl ether
bromobenzene
aryl bromide
aryl halide
ketone
tertiary amine
ether
enolate
polyamine
organohalogen
amine
organobromide
carbonyl group
organonitrogen compound
logP
5.38
ALOGPS
logS
-5.7
ALOGPS
Water Solubility
8.96e-04 g/l
ALOGPS
logP
5.06
ChemAxon
IUPAC Name
N-[(2E)-4-{4-[(4-bromophenyl)carbonyl]phenoxy}but-2-en-1-yl]-N-methylcyclopropanamine
ChemAxon
Traditional IUPAC Name
N-[(2E)-4-{4-[(4-bromophenyl)carbonyl]phenoxy}but-2-en-1-yl]-N-methylcyclopropanamine
ChemAxon
Molecular Weight
400.309
ChemAxon
Monoisotopic Weight
399.0833916
ChemAxon
SMILES
CN(C\C=C\COC1=CC=C(C=C1)C(=O)C1=CC=C(Br)C=C1)C1CC1
ChemAxon
Molecular Formula
C21H22BrNO2
ChemAxon
InChI
InChI=1S/C21H22BrNO2/c1-23(19-10-11-19)14-2-3-15-25-20-12-6-17(7-13-20)21(24)16-4-8-18(22)9-5-16/h2-9,12-13,19H,10-11,14-15H2,1H3/b3-2+
ChemAxon
InChIKey
InChIKey=JAZMZJDLZUDIDG-NSCUHMNNSA-N
ChemAxon
Polar Surface Area (PSA)
29.54
ChemAxon
Refractivity
106.27
ChemAxon
Polarizability
41.08
ChemAxon
Rotatable Bond Count
8
ChemAxon
H Bond Acceptor Count
3
ChemAxon
H Bond Donor Count
0
ChemAxon
pKa (strongest basic)
8.98
ChemAxon
Physiological Charge
1
ChemAxon
Number of Rings
3
ChemAxon
Bioavailability
1
ChemAxon
Ghose Filter
true
ChemAxon
MDDR-Like Rule
true
ChemAxon
PubChem Compound
445987
PubChem Substance
99444929
ChemSpider
393463
PDB
R88
BE0001553
Squalene--hopene cyclase
Alicyclobacillus acidocaldarius subsp. acidocaldarius (strain ATCC 27009 / DSM 446 / 104-1A)
# 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
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
"
|
| rdfs:label |
"(4-BROMOPHENYL)[4-({(2E)-4-[CYCLOPROPYL(METHYL)AMINO]BUT-2-ENYL}OXY)PHENYL]METHANONE"
|
| rdf:type |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object