Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB04030"
| Predicate | Value (sorted: none) |
|---|---|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the beta carbolines. These are compounds containing a 9H-pyrido[3,4-b]indole moiety.
Beta Carbolines
Organic Compounds
Heterocyclic Compounds
Indoles and Derivatives
Pyridoindoles
Benzamides
Indoles
Benzoyl Derivatives
Phenols and Derivatives
N-substituted Pyrroles
Tertiary Carboxylic Acid Amides
Tertiary Amines
Enols
Carboxylic Acids
Enolates
Polyamines
benzamide
indole
benzoyl
phenol derivative
benzene
substituted pyrrole
n-substituted pyrrole
tertiary carboxylic acid amide
pyrrole
carboxamide group
tertiary amine
carboxylic acid
polyamine
enol
enolate
carboxylic acid derivative
amine
organonitrogen compound
logP
4.33
ALOGPS
logS
-4.6
ALOGPS
Water Solubility
9.82e-03 g/l
ALOGPS
logP
4.4
ChemAxon
IUPAC Name
4-({9-[(4-hydroxyphenyl)methyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}carbonyl)phenol
ChemAxon
Traditional IUPAC Name
4-({9-[(4-hydroxyphenyl)methyl]-1H,3H,4H-pyrido[3,4-b]indol-2-yl}carbonyl)phenol
ChemAxon
Molecular Weight
398.4538
ChemAxon
Monoisotopic Weight
398.16304258
ChemAxon
SMILES
OC1=CC=C(CN2C3=C(CCN(C3)C(=O)C3=CC=C(O)C=C3)C3=CC=CC=C23)C=C1
ChemAxon
Molecular Formula
C25H22N2O3
ChemAxon
InChI
InChI=1S/C25H22N2O3/c28-19-9-5-17(6-10-19)15-27-23-4-2-1-3-21(23)22-13-14-26(16-24(22)27)25(30)18-7-11-20(29)12-8-18/h1-12,28-29H,13-16H2
ChemAxon
InChIKey
InChIKey=ADXYEWMDAGIULV-UHFFFAOYSA-N
ChemAxon
Polar Surface Area (PSA)
65.7
ChemAxon
Refractivity
117.29
ChemAxon
Polarizability
43.58
ChemAxon
Rotatable Bond Count
3
ChemAxon
H Bond Acceptor Count
3
ChemAxon
H Bond Donor Count
2
ChemAxon
pKa (strongest acidic)
8.45
ChemAxon
pKa (strongest basic)
-0.61
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
5
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
4470577
PubChem Substance
46506997
ChemSpider
3668980
PDB
826
BE0002006
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI
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
# 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
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI
Lipid transport and metabolism
Acyl-[acyl-carrier-protein] + NAD(+) = trans- 2,3-dehydroacyl-[acyl-carrier-protein] + NADH
fabI
Cell inner membrane; peripheral membrane protein
None
5.67
27864.0
Escherichia coli (strain K12)
GenBank Gene Database
X78733
GenBank Protein Database
587106
UniProtKB
P0AEK4
UniProt Accession
FABI_ECOLI
EC 1.3.1.9
NADH- dependent enoyl-ACP reductase
>Enoyl-[acyl-carrier-protein] reductase [NADH]
MGFLSGKRILVTGVASKLSIAYGIAQAMHREGAELAFTYQNDKLKGRVEEFAAQLGSDIV
LQCDVAEDASIDTMFAELGKVWPKFDGFVHSIGFAPGDQLDGDYVNAVTREGFKIAHDIS
SYSFVAMAKACRSMLNPGSALLTLSYLGAERAIPNYNVMGLAKASLEANVRYMANAMGPE
GVRVNAISAGPIRTLAASGIKDFRKMLAHCEAVTPIRRTVTIEDVGNSAAFLCSDLSAGI
SGEVVHVDGGFSIAAMNELELK
>789 bp
ATGGGTTTTCTTTCCGGTAAGCGCATTCTGGTAACCGGTGTTGCCAGCAAACTATCCATC
GCCTACGGTATCGCTCAGGCGATGCACCGCGAAGGAGCTGAACTGGCATTCACCTACCAG
AACGACAAACTGAAAGGCCGCGTAGAAGAATTTGCCGCTCAATTGGGTTCTGACATCGTT
CTGCAGTGCGATGTTGCAGAAGATGCCAGCATCGACACCATGTTCGCTGAACTGGGGAAA
GTTTGGCCGAAATTTGACGGTTTCGTACACTCTATTGGTTTTGCACCTGGCGATCAGCTG
GATGGTGACTATGTTAACGCCGTTACCCGTGAAGGCTTCAAAATTGCCCACGACATCAGC
TCCTACAGCTTCGTTGCAATGGCAAAAGCTTGCCGCTCCATGCTGAATCCGGGTTCTGCC
CTGCTGACCCTTTCCTACCTTGGCGCTGAGCGCGCTATCCCGAACTACAACGTTATGGGT
CTGGCAAAAGCGTCTCTGGAAGCGAACGTGCGCTATATGGCGAACGCGATGGGTCCGGAA
GGTGTGCGTGTTAACGCCATCTCTGCTGGTCCGATCCGTACTCTGGCGGCCTCCGGTATC
AAAGACTTCCGCAAAATGCTGGCTCATTGCGAAGCCGTTACCCCGATTCGCCGTACCGTT
ACTATTGAAGATGTGGGTAACTCTGCGGCATTCCTGTGCTCCGATCTCTCTGCCGGTATC
TCCGGTGAAGTGGTCCACGTTGACGGCGGTTTCAGCATTGCTGCAATGAACGAACTCGAA
CTGAAATAA
PF00106
adh_short
function
catalytic activity
function
oxidoreductase activity
process
physiological process
process
metabolism
"
|
| rdfs:label |
"1,3,4,9-Tetrahydro-2-(Hydroxybenzoyl)-9-[(4-Hydroxyphenyl)Methyl]-6-Methoxy-2h-Pyrido[3,4-B]Indole"
|
| owl:sameAs |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object