Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB01958"
| Predicate | Value (sorted: none) |
|---|---|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups.
Quinazolinamines
Organic Compounds
Heterocyclic Compounds
Naphthyridines
Quinazolines
Cumenes
Aminopyrimidines and Derivatives
Primary Aromatic Amines
Polyamines
Thioethers
cumene
aminopyrimidine
benzene
pyrimidine
primary aromatic amine
thioether
polyamine
amine
primary amine
organonitrogen compound
logP
4.47
ALOGPS
logS
-5.1
ALOGPS
Water Solubility
2.78e-03 g/l
ALOGPS
logP
4.77
ChemAxon
IUPAC Name
5-[(4-tert-butylphenyl)sulfanyl]quinazoline-2,4-diamine
ChemAxon
Traditional IUPAC Name
5-[(4-tert-butylphenyl)sulfanyl]quinazoline-2,4-diamine
ChemAxon
Molecular Weight
324.443
ChemAxon
Monoisotopic Weight
324.14086735
ChemAxon
SMILES
CC(C)(C)C1=CC=C(SC2=CC=CC3=C2C(N)=NC(N)=N3)C=C1
ChemAxon
Molecular Formula
C18H20N4S
ChemAxon
InChI
InChI=1S/C18H20N4S/c1-18(2,3)11-7-9-12(10-8-11)23-14-6-4-5-13-15(14)16(19)22-17(20)21-13/h4-10H,1-3H3,(H4,19,20,21,22)
ChemAxon
InChIKey
InChIKey=MNYDVPDMLAJJPB-UHFFFAOYSA-N
ChemAxon
Polar Surface Area (PSA)
77.82
ChemAxon
Refractivity
99.81
ChemAxon
Polarizability
35.96
ChemAxon
Rotatable Bond Count
3
ChemAxon
H Bond Acceptor Count
4
ChemAxon
H Bond Donor Count
2
ChemAxon
pKa (strongest acidic)
16.67
ChemAxon
pKa (strongest basic)
6.58
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
3
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
3537
PubChem Substance
46504477
ChemSpider
3416
BindingDB
18047
PDB
TQ5
BE0001302
Dihydrofolate reductase
Yeast
# 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
unknown
Dihydrofolate reductase
Coenzyme transport and metabolism
5,6,7,8-tetrahydrofolate + NADP(+) = 7,8- dihydrofolate + NADPH
DFR1
None
9.25
22139.0
Yeast
GenBank Gene Database
X78968
GenBank Protein Database
563852
UniProtKB
P22906
UniProt Accession
DYR_CANAX
EC 1.5.1.3
>Dihydrofolate reductase
MSKPNVAIIVAALKPALGIGYKGKMPWRLRKEIRYFKDVTTRTTKPNTRNAVIMGRKTWE
SIPQKFRPLPDRLNIILSRSYENKIIDDNIIHASSIESSLNLVSDVERVFIIGGAEIYNE
LINNSLVSHLLITEIEHPSPESIEMDTFLKFPLESWTKQPKSELQKFVGDTVLEDDIKEG
DFTYNYTLWTRK
>579 bp
ATGCTGAAACCAAATGTTGCAATCATTGTCGCGGCATTAAAGCCTGCTTTGGGAATTGGA
TACAAAGGTAAAATGCCTTGGAGACTCCGTAAGGAAATAAGATATTTCAAAGACGTCACC
ACCAGAACAACGAAACCAAATACTCGTAATGCTGTTATTATGGGAAGAAAGACGTGGGAA
TCCATACCACAGAAGTTTAGACCTCTTCCAGATAGATTAAACATAATATTATCTAGATCA
TACGAAAATAAAATTATTGATGACAATATCATTCATGCCAGCTCAATTGAGTCGTCACTT
AATCTTGTATCTGATGTCGAAAGAGTTTTCATAATTGGAGGGGCAGAAATTTACAATGAA
TTGATAAATAATTCTTTAGTGAGTCATCTATTAATTACAGAAATCGAACATCCAAGCCCA
GAGTCTATTGAAATGGATACCTTTTTGAAATTCCCATTGGAAAGTTGGACCAAACAACCA
AAATCAGAGTTGCAGAAATTTGTTGGAGATACTGTATTAGAAGACGATATCAAGGAAGGT
GATTTTACCTATAATTATACGCTATGGACAAGAAAATAA
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
BE0004001
Dihydrofolate reductase, mitochondrial
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, mitochondrial
Coenzyme transport and metabolism
DHFRL1
3q11.1
None
8.21
21619.9
Human
HUGO Gene Nomenclature Committee (HGNC)
GNC:27309
GeneCards
DHFRL1
GenBank Gene Database
AL832912
GenBank Protein Database
50949491
UniProtKB
Q86XF0
UniProt Accession
DYRL1_HUMAN
>Dihydrofolate reductase-like protein 1
MFLLLNCIVAVSQNMGIGKNGDLPRPPLRNEFRYFQRMTTTSSVEGKQNLVIMGRKTWFS
IPEKNRPLKDRINLVLSRELKEPPQGAHFLARSLDDALKLTERPELANKVDMIWIVGGSS
VYKEAMNHLGHLKLFVTRIMQDFESDTFFSEIDLEKYKLLPEYPGVLSDVQEGKHIKYKF
EVCEKDD
>564 bp
ATGTTTCTTTTGCTAAACTGCATCGTCGCTGTGTCCCAAAACATGGGCATCGGCAAGAAC
GGGGACCTGCCCAGGCCGCCGCTCAGGAATGAATTCAGGTATTTCCAGAGAATGACCACA
ACTTCTTCAGTAGAGGGTAAACAGAATCTGGTGATTATGGGTAGGAAGACCTGGTTCTCC
ATTCCTGAGAAGAATCGACCTTTAAAGGATAGAATTAATTTAGTTCTCAGCAGAGAACTC
AAGGAACCTCCACAAGGAGCTCATTTTCTTGCCAGAAGTTTGGATGATGCCTTAAAACTT
ACTGAACGACCAGAATTAGCAAATAAAGTAGACATGATTTGGATAGTTGGTGGCAGTTCT
GTTTATAAGGAAGCCATGAATCACCTAGGCCATCTTAAACTATTTGTGACAAGGATCATG
CAGGACTTTGAAAGTGACACGTTTTTTTCAGAAATTGACTTGGAGAAATATAAACTTCTG
CCTGAATACCCAGGTGTTCTCTCTGATGTCCAGGAGGGGAAACACATCAAGTACAAATTT
GAAGTATGTGAGAAGGATGATTAA
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
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
process
glycine metabolism
"
|
| owl:sameAs | |
| rdfs:label |
"5-[4-Tert-Butylphenylsulfanyl]-2,4-Quinazolinediamine"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object