Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB02001"

PredicateValue (sorted: none)
rdfs:label
"5-(4-Morpholin-4-Yl-Phenylsulfanyl)-2,4-Quinazolinediamine"
rdf:type
drugbank:drugs
owl:sameAs
drug:EXPT03102
drugbank:description
" experimental This compound belongs to the phenylmorpholines. These are aromatic compounds containing a morpholine ring and a benzene ring linked to each other through a CC or a CN bond. Phenylmorpholines Organic Compounds Heterocyclic Compounds Oxazinanes Morpholines Quinazolinamines Aminopyrimidines and Derivatives Primary Aromatic Amines Benzene and Substituted Derivatives Tertiary Amines Ethers Polyamines Thioethers quinazoline aminopyrimidine benzene primary aromatic amine pyrimidine tertiary amine thioether polyamine ether primary amine amine organonitrogen compound logP 3.21 ALOGPS logS -3.7 ALOGPS Water Solubility 6.75e-02 g/l ALOGPS logP 3.12 ChemAxon IUPAC Name 5-{[4-(morpholin-4-yl)phenyl]sulfanyl}quinazoline-2,4-diamine ChemAxon Traditional IUPAC Name 5-{[4-(morpholin-4-yl)phenyl]sulfanyl}quinazoline-2,4-diamine ChemAxon Molecular Weight 353.441 ChemAxon Monoisotopic Weight 353.131030945 ChemAxon SMILES NC1=NC2=C(C(N)=N1)C(SC1=CC=C(C=C1)N1CCOCC1)=CC=C2 ChemAxon Molecular Formula C18H19N5OS ChemAxon InChI InChI=1S/C18H19N5OS/c19-17-16-14(21-18(20)22-17)2-1-3-15(16)25-13-6-4-12(5-7-13)23-8-10-24-11-9-23/h1-7H,8-11H2,(H4,19,20,21,22) ChemAxon InChIKey InChIKey=CZLWCJRHDBTCGQ-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 90.29 ChemAxon Refractivity 104.65 ChemAxon Polarizability 37.64 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 16.67 ChemAxon pKa (strongest basic) 6.59 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 3534 PubChem Substance 46507893 ChemSpider 3414 BindingDB 18048 PDB TQ6 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 "

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