Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB03916"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"4-{2-[4-(2-Aminoethyl)Piperazin-1-Yl]Pyridin-4-Yl}-N-(3-Chloro-4-Methylphenyl)Pyrimidin-2-Amine"
|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the pyridinylpiperazines. These are compounds containing a pyridinylpiperazine skeleton, which consists of a pyridine linked (not fused) to a piperazine by a bond by a single bond that is not part of a ring.
Pyridinylpiperazines
Organic Compounds
Heterocyclic Compounds
Piperazines
Pyridinylpiperazines
Toluenes
Chlorobenzenes
Aminopyridines and Derivatives
Pyrimidines and Pyrimidine Derivatives
Diazinanes
Aryl Chlorides
Tertiary Amines
Polyamines
Secondary Amines
Monoalkylamines
Organochlorides
aminopyridine
chlorobenzene
toluene
1,4-diazinane
aryl chloride
aryl halide
pyrimidine
benzene
pyridine
tertiary amine
secondary amine
polyamine
organohalogen
organochloride
organonitrogen compound
primary amine
amine
primary aliphatic amine
logP
2.95
ALOGPS
logS
-4
ALOGPS
Water Solubility
4.47e-02 g/l
ALOGPS
logP
3.85
ChemAxon
IUPAC Name
4-{2-[4-(2-aminoethyl)piperazin-1-yl]pyridin-4-yl}-N-(3-chloro-4-methylphenyl)pyrimidin-2-amine
ChemAxon
Traditional IUPAC Name
4-{2-[4-(2-aminoethyl)piperazin-1-yl]pyridin-4-yl}-N-(3-chloro-4-methylphenyl)pyrimidin-2-amine
ChemAxon
Molecular Weight
423.942
ChemAxon
Monoisotopic Weight
423.193821574
ChemAxon
SMILES
CC1=C(Cl)C=C(NC2=NC(=CC=N2)C2=CC(=NC=C2)N2CCN(CCN)CC2)C=C1
ChemAxon
Molecular Formula
C22H26ClN7
ChemAxon
InChI
InChI=1S/C22H26ClN7/c1-16-2-3-18(15-19(16)23)27-22-26-8-5-20(28-22)17-4-7-25-21(14-17)30-12-10-29(9-6-24)11-13-30/h2-5,7-8,14-15H,6,9-13,24H2,1H3,(H,26,27,28)
ChemAxon
InChIKey
InChIKey=RHOOHUMOHVIXEF-UHFFFAOYSA-N
ChemAxon
Polar Surface Area (PSA)
83.2
ChemAxon
Refractivity
122.35
ChemAxon
Polarizability
46.71
ChemAxon
Rotatable Bond Count
6
ChemAxon
H Bond Acceptor Count
7
ChemAxon
H Bond Donor Count
2
ChemAxon
pKa (strongest acidic)
13.29
ChemAxon
pKa (strongest basic)
9.38
ChemAxon
Physiological Charge
1
ChemAxon
Number of Rings
4
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
MDDR-Like Rule
true
ChemAxon
PubChem Compound
656967
PubChem Substance
46505237
ChemSpider
571203
PDB
WAI
BE0001412
Cell division protein ZipA homolog
Shigella flexneri
# 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
Cell division protein ZipA homolog
Cell cycle control, cell division, chromosome partitioning
Interacts directly with the cell division protein ftsZ. Probable receptor for the septal ring structure, may anchor it to the inner-membrane
zipA
Cell inner membrane; single-pass type I membrane protein
6-26
5.92
36349.0
Shigella flexneri
GenBank Gene Database
AE005674
GenBank Protein Database
56383652
UniProtKB
Q83QN9
UniProt Accession
ZIPA_SHIFL
>Cell division protein zipA homolog
MQDLRLILIIVGAIAIIALLVHGFWTSRKERSSMFRDRPLKRMKSKRDDDSYDEDVEDDE
GVGEVRVHRVNHAPANAQEHEAARPSPQHQYLPPYASAQPRQPVQQPPEAQVPPQHAPRP
AQPVQQPAYQPQPEQPLQQPVSPQVAPAPQPVHSAPQPAQQAFQPAEPVAAPQPEPVAEP
APVMDKPKRKEAVIIMNVAAHHGSELNGELLLNSIQQAGFIFGDMNIYHRHLSPDGSGPA
LFSLANMVKPGTFDPEMKDFTTPGVTIFMQVPSYGDELQNFKLMLQSAQHIADEVGGVVL
DDQRRMMTPQKLREYQDIIREVKDANA
>984 bp
TCAGGCGTTGGCGTCTTTGACTTCGCGGATGATGTCCTGGTACTCGCGCAATTTCTGCGG
AGTCATCATACGGCGCTGATCGTCAAGCACGACACCGCCCACTTCATCGGCAATATGCTG
CGCAGATTGCAGCATCAGCTTGAAGTTCTGCAGCTCGTCACCGTAAGACGGTACCTGCAT
AAAGATAGTGACACCCGGAGTAGTGAAATCCTTCATTTCAGGATCAAAGGTTCCCGGTTT
CACCATATTCGCCAGGCTGAATAACGCCGGGCCGCTGCCATCCGGGCTAAGATGACGATG
GTAAATATTCATATCGCCAAAAATGAAGCCCGCTTGTTGAATGCTGTTAAGAAGCAGTTC
ACCGTTTAGCTCGCTACCGTGATGCGCCGCGACGTTCATGATAATCACCGCTTCTTTGCG
CTTCGGTTTATCCATAACTGGAGCCGGTTCCGCTACAGGCTCAGGCTGTGGTGCCGCTAC
GGGTTCTGCAGGCTGGAAAGCCTGTTGTGCCGGTTGCGGTGCTGAATGCACAGGCTGCGG
CGCTGGCGCGACCTGTGGCGAAACTGGCTGCTGCAACGGCTGTTCAGGCTGCGGCTGATA
GGCAGGCTGCTGCACCGGCTGCGCTGGACGCGGAGCATGTTGCGGCGGTACCTGCGCTTC
AGGCGGCTGCTGGACCGGTTGACGCGGCTGCGCAGACGCATAAGGCGGTAGGTACTGGTG
TTGCGGCGACGGACGAGCAGCCTCATGCTCCTGAGCGTTAGCCGGGGCATGATTCACGCG
GTGAACACGAACCTCACCAACGCCCTCATCATCTTCGACATCCTCGTCATAAGAATCGTC
GTCACGTTTTGACTTCATTCGTTTTAATGGCCGATCGCGGAACATAGAAGATCGTTCTTT
ACGGCTGGTCCAGAAACCATGTACCAGTAAAGCGATTATGGCGATCGCGCCAACAATGAT
TAATATCAGACGCAAATCCTGCAT
PF04354
ZipA_C
component
cell
component
intrinsic to membrane
component
integral to membrane
component
membrane
component
organelle membrane
component
organelle inner membrane
function
protein binding
function
binding
process
cellular physiological process
process
barrier septum formation
process
cell division
process
cell cycle
process
physiological process
process
cytokinesis
BE0004000
Cell division protein ZipA
Escherichia coli (strain K12)
# 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
Cell division protein ZipA
Cell cycle control, cell division, chromosome partitioning
Interacts directly with the cell division protein ftsZ. Probable receptor for the septal ring structure, may anchor it to the inner-membrane
zipA
Cell inner membrane
7-27
5.88
36475.1
Escherichia coli (strain K12)
GeneCards
zipA
GenBank Gene Database
U74650
GenBank Protein Database
1816522
UniProtKB
P77173
UniProt Accession
ZIPA_ECOLI
>Cell division protein zipA
MMQDLRLILIIVGAIAIIALLVHGFWTSRKERSSMFRDRPLKRMKSKRDDDSYDEDVEDD
EGVGEVRVHRVNHAPANAQEHEAARPSPQHQYQPPYASAQPRQPVQQPPEAQVPPQHAPH
PAQPVQQPAYQPQPEQPLQQPVSPQVAPAPQPVHSAPQPAQQAFQPAEPVAAPQPEPVAE
PAPVMDKPKRKEAVIIMNVAAHHGSELNGELLLNSIQQAGFIFGDMNIYHRHLSPDGSGP
ALFSLANMVKPGTFDPEMKDFTTPGVTIFMQVPSYGDELQNFKLMLQSAQHIADEVGGVV
LDDQRRMMTPQKLREYQDIIREVKDANA
>987 bp
ATGATGCAGGATTTGCGTCTGATATTAATCATTGTTGGCGCGATCGCCATAATCGCTTTA
CTGGTACATGGTTTCTGGACCAGCCGTAAAGAACGATCTTCTATGTTCCGCGATCGGCCA
TTAAAACGAATGAAGTCAAAACGTGACGACGATTCTTATGACGAGGATGTCGAAGATGAT
GAGGGCGTTGGTGAGGTTCGTGTTCACCGCGTGAATCATGCCCCGGCTAACGCTCAGGAG
CATGAGGCTGCTCGTCCGTCGCCGCAACACCAGTACCAACCGCCTTATGCGTCTGCGCAG
CCGCGTCAACCGGTCCAGCAGCCGCCTGAAGCGCAGGTACCGCCGCAACATGCTCCGCAT
CCAGCGCAGCCGGTGCAGCAGCCTGCCTATCAGCCGCAGCCTGAACAGCCGTTGCAGCAG
CCAGTTTCGCCACAGGTCGCGCCAGCGCCGCAGCCTGTGCATTCAGCACCGCAACCGGCA
CAACAGGCTTTCCAGCCTGCAGAACCCGTAGCGGCACCACAGCCTGAGCCTGTAGCGGAA
CCTGCTCCAGTTATGGATAAACCGAAGCGCAAAGAAGCGGTGATTATCATGAACGTCGCG
GCGCATCACGGTAGCGAGCTAAACGGTGAAGCTCTTCTTAACAGCATTCAACAAGCGGGC
TTCATTTTTGGCGATATGAATATTTACCATCGTCATCTTAGCCCGGATGGCAGCGGCCCG
GCGTTATTCAGCCTGGCGAATATGGTGAAACCGGGAACCTTTGATCCTGAAATGAAGGAT
TTCACTACTCCGGGTGTCACTATCTTTATGCAGGTACCGTCTTACGGTGACGAGCTGCAG
AACTTCAAGCTGATGCTGCAATCTGCGCAGCATATTGCCGATGAAGTGGGCGGTGTCGTG
CTTGACGATCAGCGCCGTATGATGACTCCGCAGAAATTGCGCGAGTACCAGGACATCATC
CGCGAAGTCAAAGACGCCAACGCCTGA
PF04354
ZipA_C
component
integral to membrane
component
membrane
component
organelle membrane
component
organelle inner membrane
component
cell
component
intrinsic to membrane
function
binding
function
protein binding
process
cell division
process
cell cycle
process
physiological process
process
cytokinesis
process
cellular physiological process
process
barrier septum formation
"
|
| owl:sameAs |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object