Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB08448"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"(4aS)-5-[(2,4-diaminopteridin-6-yl)methyl]-4a,5-dihydro-2H-dibenzo[b,f]azepin-8-ol"
|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the benzazepines. These are organic compounds containing a benzene ring fused to an azepine ring (unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom).
Benzazepines
Organic Compounds
Heterocyclic Compounds
Benzazepines
Pteridines and Derivatives
Aminopyrimidines and Derivatives
Phenols and Derivatives
Azepines
Primary Aromatic Amines
Pyrazines
Tertiary Amines
Enols
Polyamines
aminopyrimidine
azepine
phenol derivative
pyrimidine
primary aromatic amine
benzene
pyrazine
tertiary amine
enol
polyamine
amine
primary amine
organonitrogen compound
logP
2.44
ALOGPS
logS
-3.3
ALOGPS
Water Solubility
1.88e-01 g/l
ALOGPS
logP
2.33
ChemAxon
IUPAC Name
(1S)-2-[(2,4-diaminopteridin-6-yl)methyl]-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-3,5,7,9,11,14-hexaen-6-ol
ChemAxon
Traditional IUPAC Name
(1S)-2-[(2,4-diaminopteridin-6-yl)methyl]-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-3,5,7,9,11,14-hexaen-6-ol
ChemAxon
Molecular Weight
385.4219
ChemAxon
Monoisotopic Weight
385.165108265
ChemAxon
SMILES
[H][C@]12C=CCC=C1C=CC1=CC(O)=CC=C1N2CC1=NC2=C(N)N=C(N)N=C2N=C1
ChemAxon
Molecular Formula
C21H19N7O
ChemAxon
InChI
InChI=1S/C21H19N7O/c22-19-18-20(27-21(23)26-19)24-10-14(25-18)11-28-16-4-2-1-3-12(16)5-6-13-9-15(29)7-8-17(13)28/h2-10,16,29H,1,11H2,(H4,22,23,24,26,27)/t16-/m0/s1
ChemAxon
InChIKey
InChIKey=PCBWLKUEKANDCL-INIZCTEOSA-N
ChemAxon
Polar Surface Area (PSA)
127.07
ChemAxon
Refractivity
117.42
ChemAxon
Polarizability
39.75
ChemAxon
Rotatable Bond Count
2
ChemAxon
H Bond Acceptor Count
8
ChemAxon
H Bond Donor Count
3
ChemAxon
pKa (strongest acidic)
10.16
ChemAxon
pKa (strongest basic)
3
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
5
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
46937152
PubChem Substance
99444919
PDB
Q22
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