Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB08642"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"(2R,6S)-6-{[methyl(3,4,5-trimethoxyphenyl)amino]methyl}-1,2,5,6,7,8-hexahydroquinazoline-2,4-diamine"
|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the quinazolines. These are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring.
Quinazolines
Organic Compounds
Heterocyclic Compounds
Naphthyridines
Quinazolines
Anisoles
Alkyl Aryl Ethers
Aminopyrimidines and Derivatives
Hydropyrimidines
Tertiary Amines
Carboxylic Acids and Derivatives
Carboxamidines
Polyamines
Enamines
Monoalkylamines
anisole
phenol ether
alkyl aryl ether
aminopyrimidine
benzene
hydropyrimidine
tertiary amine
polyamine
carboxylic acid amidine
ether
enamine
carboxylic acid derivative
amidine
amine
primary aliphatic amine
primary amine
organonitrogen compound
logP
1.3
ALOGPS
logS
-3.2
ALOGPS
Water Solubility
2.37e-01 g/l
ALOGPS
logP
1
ChemAxon
IUPAC Name
(2R,6S)-6-{[methyl(3,4,5-trimethoxyphenyl)amino]methyl}-1,2,5,6,7,8-hexahydroquinazoline-2,4-diamine
ChemAxon
Traditional IUPAC Name
(2R,6S)-6-{[methyl(3,4,5-trimethoxyphenyl)amino]methyl}-1,2,5,6,7,8-hexahydroquinazoline-2,4-diamine
ChemAxon
Molecular Weight
375.4653
ChemAxon
Monoisotopic Weight
375.227039819
ChemAxon
SMILES
[H][C@]1(CN(C)C2=CC(OC)=C(OC)C(OC)=C2)CCC2=C(C1)C(N)=N[C@]([H])(N)N2
ChemAxon
Molecular Formula
C19H29N5O3
ChemAxon
InChI
InChI=1S/C19H29N5O3/c1-24(12-8-15(25-2)17(27-4)16(9-12)26-3)10-11-5-6-14-13(7-11)18(20)23-19(21)22-14/h8-9,11,19,22H,5-7,10,21H2,1-4H3,(H2,20,23)/t11-,19+/m0/s1
ChemAxon
InChIKey
InChIKey=JJWPLCQODKLEHY-JEOXALJRSA-N
ChemAxon
Polar Surface Area (PSA)
107.36
ChemAxon
Refractivity
106.33
ChemAxon
Polarizability
41.65
ChemAxon
Rotatable Bond Count
6
ChemAxon
H Bond Acceptor Count
8
ChemAxon
H Bond Donor Count
3
ChemAxon
pKa (strongest basic)
7.43
ChemAxon
Physiological Charge
1
ChemAxon
Number of Rings
3
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
MDDR-Like Rule
true
ChemAxon
PubChem Compound
46937168
PubChem Substance
99445113
PDB
TQD
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
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
function
oxidoreductase activity, acting on the CH-NH group of donors, NAD or NADP as acceptor
function
oxidoreductase activity
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
process
amino acid metabolism
process
amino acid and derivative metabolism
process
nucleotide biosynthesis
"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object