Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB04007"
| Predicate | Value (sorted: none) |
|---|---|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
Phenol Ethers
Organic Compounds
Benzenoids
Benzene and Substituted Derivatives
Phenol Ethers
Alkyl Aryl Ethers
Aminotriazines
Bromobenzenes
Aryl Bromides
Guanidines
Polyamines
Organobromides
alkyl aryl ether
aminotriazine
bromobenzene
aryl bromide
aryl halide
triazine
guanidine
ether
polyamine
organobromide
organohalogen
amine
organonitrogen compound
logP
1.9
ALOGPS
logS
-4
ALOGPS
Water Solubility
4.12e-02 g/l
ALOGPS
logP
1.76
ChemAxon
IUPAC Name
1-[3-(4-bromophenoxy)propoxy]-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine
ChemAxon
Traditional IUPAC Name
bromo-WR99210
ChemAxon
Molecular Weight
370.245
ChemAxon
Monoisotopic Weight
369.080037556
ChemAxon
SMILES
CC1(C)N=C(N)N=C(N)N1OCCCOC1=CC=C(Br)C=C1
ChemAxon
Molecular Formula
C14H20BrN5O2
ChemAxon
InChI
InChI=1S/C14H20BrN5O2/c1-14(2)19-12(16)18-13(17)20(14)22-9-3-8-21-11-6-4-10(15)5-7-11/h4-7H,3,8-9H2,1-2H3,(H4,16,17,18,19)
ChemAxon
InChIKey
InChIKey=MPXYCOHVHSXSDC-UHFFFAOYSA-N
ChemAxon
Polar Surface Area (PSA)
98.46
ChemAxon
Refractivity
87.53
ChemAxon
Polarizability
34.96
ChemAxon
Rotatable Bond Count
6
ChemAxon
H Bond Acceptor Count
7
ChemAxon
H Bond Donor Count
2
ChemAxon
pKa (strongest acidic)
20
ChemAxon
pKa (strongest basic)
7.63
ChemAxon
Physiological Charge
1
ChemAxon
Number of Rings
2
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
2429
PubChem Substance
46508250
ChemSpider
2335
PDB
WRB
BE0001944
Dihydrofolate reductase
Mycobacterium tuberculosis
# 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
Dihydrofolate reductase
Coenzyme transport and metabolism
5,6,7,8-tetrahydrofolate + NADP(+) = 7,8- dihydrofolate + NADPH
folA
None
6.8
17640.0
Mycobacterium tuberculosis
GenBank Gene Database
BX842580
GenBank Protein Database
2624285
UniProtKB
P0A546
UniProt Accession
DYR_MYCTU
EC 1.5.1.3
>Dihydrofolate reductase
MVGLIWAQATSGVIGRGGDIPWRLPEDQAHFREITMGHTIVMGRRTWDSLPAKVRPLPGR
RNVVLSRQADFMASGAEVVGSLEEALTSPETWVIGGGQVYALALPYATRCEVTEVDIGLP
REAGDALAPVLDETWRGETGEWRFSRSGLRYRLYSYHRS
>480 bp
TCATGAGCGGTGGTAGCTGTACAACCGGTACCGCAACCCGGACCGGCTGAAGCGCCACTC
CCCCGTCTCGCCCCGCCATGTCTCGTCCAGCACGGGGGCCAGCGCGTCACCGGCTTCGCG
CGGCAGGCCGATGTCGACCTCGGTAACCTCACATCTGGTCGCGTACGGCAGCGCCAGCGC
ATAGACTTGTCCGCCTCCGATCACCCACGTCTCCGGGCTGGTCAGCGCCTCCTCGAGTGA
ACCGACAACCTCAGCCCCGCTGGCCATAAAGTCAGCTTGGCGGCTCAGTACGACATTTCG
CCGGCCGGGCAGCGGCCGGACTTTAGCCGGCAGCGAATCCCATGTGCGCCGGCCCATCAC
GATCGTGTGCCCCATGGTGATCTCCCGGAAATGCGCCTGGTCCTCGGGCAAGCGCCAGGG
GATGTCGCCGCCGCGGCCGATGACACCCGATGTCGCTTGAGCCCAGATCAGCCCCACCAT
PF00186
DHFR_1
function
catalytic activity
function
oxidoreductase activity, acting on the CH-NH group of donors
function
oxidoreductase activity, acting on the CH-NH group of donors, NAD or NADP as acceptor
function
oxidoreductase activity
function
dihydrofolate reductase activity
function
cofactor binding
function
coenzyme binding
function
NADP binding
function
binding
process
glycine metabolism
process
nucleobase, nucleoside, nucleotide and nucleic acid metabolism
process
metabolism
process
nucleotide metabolism
process
cellular metabolism
process
amino acid metabolism
process
amino acid and derivative metabolism
process
nucleotide biosynthesis
process
glycine biosynthesis
process
serine family amino acid metabolism
process
physiological process
"
|
| owl:sameAs | |
| rdfs:label |
"Bromo-WR99210"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object