Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB03534"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"3-[(Acetyl-Methyl-Amino)-Methyl]-4-Amino-N-Methyl-N-(1-Methyl-1h-Indol-2-Ylmethyl)-Benzamide"
|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the aminobenzamides. These are organic compounds containing a benzamide moiety with an amine group attached to the benzene ring.
Aminobenzamides
Organic Compounds
Benzenoids
Benzene and Substituted Derivatives
Benzamides
Indoles
Benzoyl Derivatives
Anilines
N-methylpyrroles
Primary Aromatic Amines
Tertiary Carboxylic Acid Amides
Tertiary Amines
Enolates
Carboxylic Acids
Polyamines
benzoyl
aniline
n-substituted pyrrole
primary aromatic amine
substituted pyrrole
n-methylpyrrole
pyrrole
tertiary carboxylic acid amide
carboxamide group
tertiary amine
polyamine
enolate
carboxylic acid derivative
carboxylic acid
primary amine
organonitrogen compound
amine
logP
3.02
ALOGPS
logS
-4
ALOGPS
Water Solubility
3.46e-02 g/l
ALOGPS
logP
1.58
ChemAxon
IUPAC Name
4-amino-N-methyl-N-[(1-methyl-1H-indol-2-yl)methyl]-3-[(N-methylacetamido)methyl]benzamide
ChemAxon
Traditional IUPAC Name
4-amino-N-methyl-3-[(N-methylacetamido)methyl]-N-[(1-methylindol-2-yl)methyl]benzamide
ChemAxon
Molecular Weight
378.4674
ChemAxon
Monoisotopic Weight
378.205576096
ChemAxon
SMILES
CN(CC1=C(N)C=CC(=C1)C(=O)N(C)CC1=CC2=C(C=CC=C2)N1C)C(C)=O
ChemAxon
Molecular Formula
C22H26N4O2
ChemAxon
InChI
InChI=1S/C22H26N4O2/c1-15(27)24(2)13-18-11-17(9-10-20(18)23)22(28)25(3)14-19-12-16-7-5-6-8-21(16)26(19)4/h5-12H,13-14,23H2,1-4H3
ChemAxon
InChIKey
InChIKey=AWTBJNJPBKTHEV-UHFFFAOYSA-N
ChemAxon
Polar Surface Area (PSA)
71.57
ChemAxon
Refractivity
112.92
ChemAxon
Polarizability
42.28
ChemAxon
Rotatable Bond Count
5
ChemAxon
H Bond Acceptor Count
3
ChemAxon
H Bond Donor Count
1
ChemAxon
pKa (strongest basic)
2.58
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
3
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
447018
PubChem Substance
46504609
ChemSpider
394230
BindingDB
8716
PDB
ZAM
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
oxidoreductase activity
function
catalytic activity
process
metabolism
process
physiological process
"
|
| 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