Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB02559"
| Predicate | Value (sorted: none) |
|---|---|
| owl:sameAs | |
| rdf:type | |
| rdfs:label |
"6-(Octahydro-1h-Indol-1-Ylmethyl)Decahydroquinazoline-2,4-Diamine"
|
| 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
Indoles and Derivatives
Aminopyrimidines and Derivatives
Diazinanes
Pyrrolidines
Tertiary Amines
Aminals
Dialkylamines
Polyamines
Carboxylic Acids and Derivatives
Monoalkylamines
aminopyrimidine
1,3-diazinane
pyrrolidine
tertiary amine
secondary amine
carboxylic acid derivative
polyamine
secondary aliphatic amine
aminal
amine
primary amine
primary aliphatic amine
organonitrogen compound
logP
0.33
ALOGPS
logS
-2.9
ALOGPS
Water Solubility
4.15e-01 g/l
ALOGPS
logP
1.61
ChemAxon
IUPAC Name
(2R,4R,4aR,6S,8aS)-6-[(3aR,7aS)-octahydro-1H-indol-1-ylmethyl]-decahydroquinazoline-2,4-diamine
ChemAxon
Traditional IUPAC Name
(2R,4R,4aR,6S,8aS)-6-[(3aR,7aS)-octahydroindol-1-ylmethyl]-decahydroquinazoline-2,4-diamine
ChemAxon
Molecular Weight
307.4774
ChemAxon
Monoisotopic Weight
307.273596081
ChemAxon
SMILES
[H][C@@]12CCN(C[C@@]3([H])CC[C@]4([H])N[C@@]([H])(N)N[C@@]([H])(N)[C@]4([H])C3)[C@@]1([H])CCCC2
ChemAxon
Molecular Formula
C17H33N5
ChemAxon
InChI
InChI=1S/C17H33N5/c18-16-13-9-11(5-6-14(13)20-17(19)21-16)10-22-8-7-12-3-1-2-4-15(12)22/h11-17,20-21H,1-10,18-19H2/t11-,12+,13+,14-,15-,16+,17+/m0/s1
ChemAxon
InChIKey
InChIKey=HDQIGGQUKAQTGU-SZTTVXCBSA-N
ChemAxon
Polar Surface Area (PSA)
79.34
ChemAxon
Refractivity
89.02
ChemAxon
Polarizability
36.58
ChemAxon
Rotatable Bond Count
2
ChemAxon
H Bond Acceptor Count
5
ChemAxon
H Bond Donor Count
4
ChemAxon
pKa (strongest basic)
11.12
ChemAxon
Physiological Charge
2
ChemAxon
Number of Rings
4
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
17754203
PubChem Substance
46505268
ChemSpider
16744236
PDB
TQT
BE0000330
Dihydrofolate reductase
Human
# 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
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
BE0001555
Dihydrofolate reductase
Pneumocystis carinii
# 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
None
9.67
23884.0
Pneumocystis carinii
GenBank Gene Database
M26495
GenBank Protein Database
169408
UniProtKB
P16184
UniProt Accession
DYR_PNECA
EC 1.5.1.3
>Dihydrofolate reductase
MNQQKSLTLIVALTTSYGIGRSNSLPWKLKKEISYFKRVTSFVPTFDSFESMNVVLMGRK
TWESIPLQFRPLKGRINVVITRNESLDLGNGIHSAKSLDHALELLYRTYGSESSVQINRI
FVIGGAQLYKAAMDHPKLDRIMATIIYKDIHCDVFFPLKFRDKEWSSVWKKEKHSDLESW
VGTKVPHGKINEDGFDYEFEMWTRDL
>621 bp
ATGAATCAGCAAAAGTCTTTAACATTGATTGTTGCACTTACAACTTCTTATGGAATTGGC
CGATCAAACTCTCTTCCATGGAAATTAAAGAAAGAAATAAGTTATTTTAAACGAGTAACC
TCTTTTGTACCAACTTTTGATTCATTTGAATCGATGAATGTTGTATTGATGGGTCGAAAA
ACATGGGAAAGTATTCCTTTGCAATTTCGGCCCCTTAAAGGTCGTATTAATGTTGTTATC
ACTCGAAATGAATCTCTGGATCTAGGAAATGGAATTCATTCTGCAAAATCCTTGGATCAT
GCTTTGGAATTGTTATATCGTACATATGGTTCTGAAAGTTCGGTTCAAATTAATCGAATT
TTCGTTATAGGTGGTGCACAGCTATATAAAGCAGCTATGGATCATCCTAAATTAGATAGA
ATTATGGCTACAATAATATACAAGGATATTCATTGTGATGTATTTTTTCCACTTAAATTT
AGGGATAAAGAATGGTCTTCTGTATGGAAAAAAGAAAAACATTCAGATTTAGAATCTTGG
GTTGGTACTAAAGTTCCTCATGGTAAAATAAATGAAGACGGTTTTGATTATGAATTCGAA
ATGTGGACAAGAGATTTATAA
PF00186
DHFR_1
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
function
oxidoreductase activity, acting on the CH-NH group of donors, NAD or NADP as acceptor
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
process
amino acid metabolism
"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object