Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB02949"
| Predicate | Value (sorted: none) |
|---|---|
| owl:sameAs | |
| drugbank:description |
"
experimental
This compound belongs to the metallotetrapyrroles. These are polycyclic compounds containing a tetrapyrrole skeleton combined with a metal atom.
Metallotetrapyrroles
Organic Compounds
Heterocyclic Compounds
Tetrapyrroles and Derivatives
Metallotetrapyrroles
Substituted Pyrroles
Dicarboxylic Acids and Derivatives
Pyrrolines
Polyols
Metalloheterocyclic Compounds
Enols
Enolates
Polyamines
Carboxylic Acids
substituted pyrrole
dicarboxylic acid derivative
pyrrole
pyrroline
polyol
carboxylic acid derivative
polyamine
enol
enolate
carboxylic acid
organonitrogen compound
logP
3.15
ALOGPS
logS
-2.8
ALOGPS
Water Solubility
1.05e+00 g/l
ALOGPS
logP
-2.5
ChemAxon
IUPAC Name
3-[(1R,10S,15R)-20-(2-carboxyethyl)-15-ethenyl-10-(1-hydroxyethenyl)-5,9,14,19-tetramethyl-2,22,23,25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-3(24),4,6,8,11,13,16,18,20-nonaen-4-yl]propanoic acid
ChemAxon
Traditional IUPAC Name
3-[(1R,10S,15R)-20-(2-carboxyethyl)-15-ethenyl-10-(1-hydroxyethenyl)-5,9,14,19-tetramethyl-2,22,23,25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-3(24),4,6,8,11,13,16,18,20-nonaen-4-yl]propanoic acid
ChemAxon
Molecular Weight
634.503
ChemAxon
Monoisotopic Weight
634.187862351
ChemAxon
SMILES
CC1=C2C=C3[C@@H](C(O)=C)C(C)=C4C=C5N6C(=CC7=C(CCC(O)=O)C(C)=C8C=C([C@@H]1C=C)N2[Fe@@]6(N34)N78)C(CCC(O)=O)=C5C
ChemAxon
Molecular Formula
C34H34FeN4O5
ChemAxon
InChI
InChI=1S/C34H34N4O5.Fe/c1-7-21-16(2)26-14-31-34(20(6)39)19(5)27(38-31)12-24-17(3)22(8-10-32(40)41)29(36-24)15-30-23(9-11-33(42)43)18(4)25(37-30)13-28(21)35-26;/h7,12-15,21,34,39H,1,6,8-11H2,2-5H3,(H,40,41)(H,42,43);/q-4;+4/b24-12-,28-13-,29-15-,31-14-;/t21-,34-;/m1./s1
ChemAxon
InChIKey
InChIKey=JCECKEHNPXVLGS-SJHVGCKASA-N
ChemAxon
Polar Surface Area (PSA)
109.48
ChemAxon
Refractivity
174.59
ChemAxon
Polarizability
70.76
ChemAxon
Rotatable Bond Count
8
ChemAxon
H Bond Acceptor Count
8
ChemAxon
H Bond Donor Count
3
ChemAxon
pKa (strongest acidic)
3.14
ChemAxon
pKa (strongest basic)
10.31
ChemAxon
Physiological Charge
-1
ChemAxon
Number of Rings
8
ChemAxon
Bioavailability
1
ChemAxon
MDDR-Like Rule
true
ChemAxon
PubChem Compound
17754017
PubChem Substance
46505245
PDB
HCO
BE0001805
Cytochrome c-552
Thermus thermophilus
# 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
Cytochrome c-552
Energy production and conversion
This monoheme basic protein appears to function as an electron donor to cytochrome oxidase in T.thermophilus
cycA
None
10.02
14173.0
Thermus thermophilus
UniProtKB
P04164
UniProt Accession
CY552_THETH
Cytochrome c552
>Cytochrome c-552
QADGAKIYAQCAGCHQQNGQGIPGAFPPLAGHVAEILAKEGGREYLILVLLYGLQGQIEV
KGMKYNGVMSSFAQLKDEEIAAVLNHIATAWGDAKKVKGFKPFTAEEVKKLRAKKLTPQQ
VLAERKKLGLK
PF00034
Cytochrom_C
function
tetrapyrrole binding
function
heme binding
function
binding
function
transporter activity
function
electron transporter activity
process
generation of precursor metabolites and energy
process
electron transport
process
physiological process
process
metabolism
process
cellular metabolism
"
|
| rdfs:label |
"2-Acetyl-Protoporphyrin Ix"
|
| 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