Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB04220"
Predicate | Value (sorted: none) |
---|---|
ns1:description |
"
experimental
This compound belongs to the naphthofurans. These are compounds containing a furan ring fused to a naphthalene moeity.
Naphthofurans
Organic Compounds
Heterocyclic Compounds
Naphthofurans
Dihydropyridines
Dicarboxylic Acids and Derivatives
Furanones
Morpholines
Tertiary Amines
Polyols
Ketones
Carboxylic Acid Esters
Secondary Carboxylic Acid Amides
Secondary Alcohols
Enamines
Enolates
Enols
Carboxylic Acids
Polyamines
Acetals
dihydropyridine
dicarboxylic acid derivative
3-furanone
oxazinane
morpholine
hydropyridine
dihydrofuran
secondary alcohol
secondary carboxylic acid amide
carboxamide group
polyol
tertiary amine
carboxylic acid ester
ketone
acetal
ether
enol
enamine
polyamine
carboxylic acid derivative
carboxylic acid
enolate
alcohol
amine
carbonyl group
organonitrogen compound
DB06414
Etravirine
Etravirine, when used concomitantly with rifamycin, may experience a decrease in serum concentration. It is recommended to avoid concurrent therapy.
logP
2.48
ALOGPS
logS
-4.3
ALOGPS
Water Solubility
4.24e-02 g/l
ALOGPS
logP
-1.7
ChemAxon
IUPAC Name
2-oxo-2-{[(1S,7S,11R,12S,13S,14S,15R,16R,17R,18R,28R)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-(morpholin-4-yl)-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-2,4,9,19,21,25(29),26-heptaen-13-yl]oxy}ethyl 2-(1-methyl-1,4-dihydropyridin-3-yl)acetate
ChemAxon
Traditional IUPAC Name
2-oxo-2-{[(1S,7S,11R,12S,13S,14S,15R,16R,17R,18R,28R)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-(morpholin-4-yl)-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-2,4,9,19,21,25(29),26-heptaen-13-yl]oxy}ethyl 2-(1-methyl-4H-pyridin-3-yl)acetate
ChemAxon
Molecular Weight
936.0515
ChemAxon
Monoisotopic Weight
935.441568425
ChemAxon
SMILES
CO[C@@H]1\C=C/O[C@@]2(C)OC3=C(C2=O)[C@@H]2C(O)=C(N4CCOCC4)C(NC(=O)\C(C)=C/C=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](OC(=O)COC(=O)CC4=CN(C)C=CC4)[C@H]1C)=C(O)[C@@H]2C(O)=C3C
ChemAxon
Molecular Formula
C49H65N3O15
ChemAxon
InChI
InChI=1S/C49H65N3O15/c1-25-12-10-13-26(2)48(61)50-38-39(52-17-20-63-21-18-52)44(59)35-36(43(38)58)42(57)30(6)46-37(35)47(60)49(7,67-46)65-19-15-32(62-9)27(3)45(29(5)41(56)28(4)40(25)55)66-34(54)24-64-33(53)22-31-14-11-16-51(8)23-31/h10-13,15-16,19,23,25,27-29,32,35-36,40-41,45,55-59H,14,17-18,20-22,24H2,1-9H3,(H,50,61)/b12-10-,19-15-,26-13-/t25-,27+,28-,29+,32-,35-,36+,40-,41-,45-,49+/m1/s1
ChemAxon
InChIKey
InChIKey=CHVBGOATCBIEAJ-UDTOXXEUSA-N
ChemAxon
Polar Surface Area (PSA)
243.32
ChemAxon
Refractivity
254.27
ChemAxon
Polarizability
97.18
ChemAxon
Rotatable Bond Count
9
ChemAxon
H Bond Acceptor Count
15
ChemAxon
H Bond Donor Count
6
ChemAxon
pKa (strongest acidic)
-1.3
ChemAxon
pKa (strongest basic)
7.13
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
6
ChemAxon
Bioavailability
0
ChemAxon
MDDR-Like Rule
true
ChemAxon
PubChem Compound
46936924
PubChem Substance
46506912
PDB
RIF
BE0001326
Ferrichrome-iron receptor
Escherichia coli (strain K12)
# 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
Ferrichrome-iron receptor
Inorganic ion transport and metabolism
This receptor binds the ferrichrome-iron ligand. It interacts with the tonB protein, which is responsible for energy coupling of the ferrichrome-promoted iron transport system. Acts as a receptor for bacteriophage T5 as well as T1, phi80 and colicin M. Binding of T5 triggers the opening of a high conductance ion channel. Can also transport the antibiotic albomycin
fhuA
Cell outer membrane; multi-pass membrane protein
193-201
207-215
223-231
246-255
260-268
313-321
327-335
388-396
405-413
465-473
478-486
509-517
523-531
552-560
566-574
602-610
614-622
646-654
662-670
690-698
706-714
738-746
5.35
82183.0
Escherichia coli (strain K12)
GenBank Gene Database
M12486
GenBank Protein Database
2226438
UniProtKB
P06971
UniProt Accession
FHUA_ECOLI
Ferric hydroxamate receptor
Ferric hydroxamate uptake
Ferrichrome-iron receptor precursor
>Ferrichrome-iron receptor precursor
MARSKTAQPKHSLRKIAVVVATAVSGMSVYAQAAVEPKEDTITVTAAPAPQESAWGPAAT
IAARQSATGTKTDTPIQKVPQSISVVTAEEMALHQPKSVKEALSYTPGVSVGTRGASNTY
DHLIIRGFAAEGQSQNNYLNGLKLQGNFYNDAVIDPYMLERAEIMRGPVSVLYGKSSPGG
LLNMVSKRPTTEPLKEVQFKAGTDSLFQTGFDFSDSLDDDGVYSYRLTGLARSANAQQKG
SEEQRYAIAPAFTWRPDDKTNFTFLSYFQNEPETGYYGWLPKEGTVEPLPNGKRLPTDFN
EGAKNNTYSRNEKMVGYSFDHEFNDTFTVRQNLRFAENKTSQNSVYGYGVCSDPANAYSK
QCAALAPADKGHYLARKYVVDDEKLQNFSVDTQLQSKFATGDIDHTLLTGVDFMRMRNDI
NAWFGYDDSVPLLNLYNPVNTDFDFNAKDPANSGPYRILNKQKQTGVYVQDQAQWDKVLV
TLGGRYDWADQESLNRVAGTTDKRDDKQFTWRGGVNYLFDNGVTPYFSYSESFEPSSQVG
KDGNIFAPSKGKQYEVGVKYVPEDRPIVVTGAVYNLTKTNNLMADPEGSFFSVEGGEIRA
RGVEIEAKAALSASVNVVGSYTYTDAEYTTDTTYKGNTPAQVPKHMASLWADYTFFDGPL
SGLTLGTGGRYTGSSYGDPANSFKVGSYTVVDALVRYDLARVGMAGSNVALHVNNLFDRE
YVASCFNTYGCFWGAERQVVATATFRF
>2244 bp
ATGGCGCGTTCCAAAACTGCTCAGCCAAAACACTCACTGCGTAAAATCGCAGTTGTAGTA
GCCACAGCGGTTAGCGGCATGTCTGTTTATGCACAGGCAGCGGTTGAACCGAAAGAAGAC
ACTATCACCGTTACCGCTGCACCTGCGCCGCAAGAAAGCGCATGGGGGCCTGCTGCAACT
ATTGCGGCGCGACAGTCTGCTACCGGCACTAAAACCGATACGCCGATTCAAAAAGTGCCA
CAGTCTATTTCTGTTGTGACCGCCGAAGAGATGGCGCTGCATCAGCCGAAGTCGGTAAAA
GAAGCGCTTAGCTACACGCCGGGTGTCTCTGTTGGTACGCGTGGCGCATCCAACACCTAT
GACCACCTGATCATTCGCGGCTTTGCGGCAGAAGGCCAAAGCCAGAATAACTATCTGAAT
GGCCTGAAGTTGCAGGGCAACTTCTATAACGATGCGGTCATTGACCCGTATATGCTGGAA
CGCGCTGAAATTATGCGTGGCCCGGTTTCCGTGCTTTACGGTAAAAGCAGTCCTGGCGGC
CTGTTGAATATGGTCAGCAAGCGTCCGACCACCGAACCGCTGAAAGAAGTTCAGTTTAAA
GCCGGTACTGACAGCCTGTTCCAGACTGGTTTTGACTTTAGCGATTCGTTGGATGATGAC
GGTGTTTACTCTTATCGCCTGACCGGTCTTGCGCGTTCTGCCAATGCCCAGCAGAAAGGG
TCAGAAGAGCAGCGTTATGCTATTGCACCGGCGTTCACCTGGCGTCCGGATGATAAAACC
AATTTTACCTTCCTTTCTTACTTCCAGAACGAGCCGGAAACCGGTTATTACGGCTGGTTG
CCGAAAGAGGGAACCGTTGAGCCGCTGCCGAACGGTAAGCGTCTGCCGACAGACTTTAAT
GAAGGGGCGAAGAACAACACCTATTCTCGTAATGAGAAGATGGTCGGCTACAGCTTCGAT
CACGAATTTAACGACACCTTTACTGTGCGTCAGAACCTGCGCTTTGCTGAAAACAAAACC
TCGCAAAACAGCGTTTATGGTTACGGCGTCTGCTCCGATCCGGCGAATGCTTACAGCAAA
CAGTGTGCGGCATTAGCGCCAGCGGATAAAGGCCATTATCTGGCACGTAAATACGTCGTT
GATGATGAGAAGCTGCAAAACTTCTCCGTTGATACCCAGTTGCAGAGCAAGTTTGCCACT
GGCGATATCGACCACACCCTGCTGACCGGTGTCGACTTTATGCGTATGCGTAATGACATC
AACGCCTGGTTTGGTTACGACGACTCTGTGCCACTGCTCAATCTGTACAATCCGGTGAAT
ACCGATTTCGACTTCAATGCCAAAGATCCGGCAAACTCCGGCCCTTACCGCATTCTGAAT
AAACAGAAACAAACGGGCGTTTATGTTCAGGATCAGGCGCAGTGGGATAAAGTGCTGGTC
ACCCTAGGCGGTCGTTATGACTGGGCAGATCAAGAATCTCTTAACCGCGTTGCCGGGACG
ACCGATAAACGTGATGACAAACAGTTTACCTGGCGTGGTGGTGTTAACTACCTGTTTGAT
AATGGTGTAACACCTTACTTCAGCTATAGCGAATCGTTTGAACCTTCTTCGCAAGTTGGG
AAGGATGGTAATATTTTCGCACCGTCTAAAGGTAAGCAGTATGAAGTCGGCGTGAAATAT
GTACCGGAAGATCGTCCGATTGTAGTTACTGGTGCCGTGTATAATCTCACTAAAACCAAC
AACCTGATGGCGGACCCTGAGGGTTCCTTCTTCTCGGTTGAAGGTGGCGAGATCCGCGCA
CGTGGCGTAGAAATCGAAGCGAAAGCGGCGCTGTCGGCGAGTGTTAACGTAGTCGGTTCT
TATACTTACACCGATGCGGAATACACCACCGATACTACCTATAAAGGCAATACGCCTGCA
CAGGTGCCAAAACACATGGCTTCGTTGTGGGCTGACTACACCTTCTTTGACGGTCCGCTT
TCAGGTCTGACGCTGGGCACCGGTGGTCGTTATACTGGCTCCAGTTATGGTGATCCGGCT
AACTCCTTTAAAGTGGGAAGTTATACGGTCGTGGATGCGTTAGTACGTTATGATCTGGCG
CGAGTCGGCATGGCTGGCTCCAACGTGGCGCTGCATGTTAACAACCTGTTCGATCGTGAA
TACGTCGCCAGCTGCTTTAACACTTATGGCTGCTTCTGGGGCGCAGAACGTCAGGTCGTT
GCAACCGCAACCTTCCGTTTCTAA
PF07715
Plug
PF00593
TonB_dep_Rec
component
cell
component
membrane
function
iron ion binding
function
siderophore-iron transporter activity
function
transporter activity
function
ion transporter activity
function
binding
function
signal transducer activity
function
receptor activity
function
ion binding
function
cation transporter activity
function
cation binding
function
di-, tri-valent inorganic cation transporter activity
function
transition metal ion binding
function
iron ion transporter activity
process
siderophore transport
process
transport
process
physiological process
process
cellular physiological process
"
|
ns1:interactsWith | |
owl:sameAs | |
rdfs:label |
"Rifamycin Cgp 4832"
|
owl:sameAs | |
rdf:type |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines/drugbank_small.nt
The resource appears as object in 2 triples