Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB03125"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"2,4-Diamino-5-(3,4,5-Trimethoxy-Benzyl)-Pyrimidin-1-Ium"
|
| rdf:type | |
| ns1:description |
"
experimental
This compound belongs to the anisoles. These are organic compounds contaiing a methoxybenzene or a derivative thereof.
Anisoles
Organic Compounds
Benzenoids
Benzene and Substituted Derivatives
Phenol Ethers
Alkyl Aryl Ethers
Aminopyrimidines and Derivatives
Primary Aromatic Amines
Polyamines
alkyl aryl ether
aminopyrimidine
pyrimidine
primary aromatic amine
polyamine
ether
amine
primary amine
organonitrogen compound
logP
0.03
ALOGPS
logS
-3.1
ALOGPS
Water Solubility
2.83e-01 g/l
ALOGPS
logP
1.28
ChemAxon
IUPAC Name
2,4-diamino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-1-ium
ChemAxon
Traditional IUPAC Name
2,4-diamino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-1-ium
ChemAxon
Molecular Weight
291.3257
ChemAxon
Monoisotopic Weight
291.145715494
ChemAxon
SMILES
COC1=CC(CC2=C[NH+]=C(N)N=C2N)=CC(OC)=C1OC
ChemAxon
Molecular Formula
C14H19N4O3
ChemAxon
InChI
InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)/p+1
ChemAxon
InChIKey
InChIKey=IEDVJHCEMCRBQM-UHFFFAOYSA-O
ChemAxon
Polar Surface Area (PSA)
106.76
ChemAxon
Refractivity
81.67
ChemAxon
Polarizability
30.11
ChemAxon
Rotatable Bond Count
5
ChemAxon
H Bond Acceptor Count
6
ChemAxon
H Bond Donor Count
3
ChemAxon
pKa (strongest acidic)
17.33
ChemAxon
pKa (strongest basic)
7.16
ChemAxon
Physiological Charge
1
ChemAxon
Number of Rings
2
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
446998
PubChem Substance
46508671
ChemSpider
394214
PDB
TRR
BE0001614
Dihydrofolate reductase
Lactobacillus casei
# 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
6.14
18439.0
Lactobacillus casei
GenBank Gene Database
M10922
GenBank Protein Database
149540
UniProtKB
P00381
UniProt Accession
DYR_LACCA
EC 1.5.1.3
>Dihydrofolate reductase
MTAFLWAQDRDGLIGKDGHLPWHLPDDLHYFRAQTVGKIMVVGRRTYESFPKRPLPERTN
VVLTHQEDYQAQGAVVVHDVAAVFAYAKQHPDQELVIAGGAQIFTAFKDDVDTLLVTRLA
GSFEGDTKMIPLNWDDFTKVSSRTVEDTNPALTHTYEVWQKKA
>492 bp
ATGACCGCATTTTTATGGGCACAGGATCGCGATGGCTTAATTGGCAAAGATGGTCATTTG
CCATGGCATTTACCGGATGATTTACATTATTTCCGGGCGCAGACAGTTGGTAAGATCATG
GTCGTTGGTCGGCGCACCTATGAAAGTTTTCCTAAACGTCCTTTACCTGAGCGAACCAAT
GTTGTTTTGACCCATCAGGAAGACTATCAAGCGCAAGGTGCCGTGGTCGTGCATGATGTT
GCGGCGGTTTTTGCTTATGCTAAGCAGCATCCCGATCAGGAACTGGTCATTGCTGGCGGT
GCACAGATCTTTACGGCTTTTAAAGATGATGTCGATACGTTACTGGTAACACGTTTGGCT
GGCAGTTTTGAAGGCGATACGAAAATGATTCCATTAAACTGGGATGATTTTACCAAAGTC
TCCAGCCGCACCGTTGAAGATACCAATCCGGCGCTGACGCACACTTATGAGGTTTGGCAA
AAGAAGGCTTAA
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
BE0000330
Dihydrofolate reductase
Human
# 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
DHFR
5q11.2-q13.2
None
7.6
21322.0
Human
HUGO Gene Nomenclature Committee (HGNC)
HGNC:2861
GenAtlas
DHFR
GeneCards
DHFR
GenBank Gene Database
J00140
GenBank Protein Database
182724
UniProtKB
P00374
UniProt Accession
DYR_HUMAN
EC 1.5.1.3
>Dihydrofolate reductase
VGSLNCIVAVSQNMGIGKNGDLPWPPLRNEFRYFQRMTTTSSVEGKQNLVIMGKKTWFSI
PEKNRPLKGRINLVLSRELKEPPQGAHFLSRSLDDALKLTEQPELANKVDMVWIVGGSSV
YKEAMNHPGHLKLFVTRIMQDFESDTFFPEIDLEKYKLLPEYPGVLSDVQEEKGIKYKFE
VYEKND
>564 bp
ATGGTTGGTTCGCTAAACTGCATCGTCGCTGTGTCCCAGAACATGGGCATCGGCAAGAAC
GGGGACCTGCCCTGGCCACCGCTCAGGAATGAATTCAGATATTTCCAGAGAATGACCACA
ACCTCTTCAGTAGAAGGTAAACAGAATCTGGTGATTATGGGTAAGAAGACCTGGTTCTCC
ATTCCTGAGAAGAATCGACCTTTAAAGGGTAGAATTAATTTAGTTCTCAGCAGAGAACTC
AAGGAACCTCCACAAGGAGCTCATTTTCTTTCCAGAAGTCTAGATGATGCCTTAAAACTT
ACTGAACAACCAGAATTAGCAAATAAAGTAGACATGGTCTGGATAGTTGGTGGCAGTTCT
GTTTATAAGGAAGCCATGAATCACCCAGGCCATCTTAAACTATTTGTGACAAGGATCATG
CAAGACTTTGAAAGTGACACGTTTTTTCCAGAAATTGATTTGGAGAAATATAAACTTCTG
CCAGAATACCCAGGTGTTCTCTCTGATGTCCAGGAGGAGAAAGGCATTAAGTACAAATTT
GAAGTATATGAGAAGAATGATTAA
PF00186
DHFR_1
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
function
catalytic activity
function
oxidoreductase activity, acting on the CH-NH group of donors
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
process
glycine metabolism
process
nucleobase, nucleoside, nucleotide and nucleic acid metabolism
process
metabolism
process
nucleotide metabolism
process
cellular metabolism
"
|
| owl:sameAs |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines/drugbank_small.nt
The resource does not appear as an object