Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB07966"

Predicate	Value (sorted: default)
rdfs:label	"[4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl}amino)phenyl]acetonitrile"
rdf:type	drugbank:drugs
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 Benzyl Cyanides Aminopyrimidines and Derivatives Pyrazoles Cyclic Alcohols and Derivatives Nitriles Polyamines Secondary Amines benzyl-cyanide aminopyrimidine pyrimidine benzene pyrazole cyclic alcohol azole polyamine secondary amine nitrile carbonitrile amine organonitrogen compound logP 4.91 ALOGPS logS -4.3 ALOGPS Water Solubility 2.11e-02 g/l ALOGPS logP 4.8 ChemAxon IUPAC Name 2-[4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl}amino)phenyl]acetonitrile ChemAxon Traditional IUPAC Name 2-[4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl}amino)phenyl]acetonitrile ChemAxon Molecular Weight 381.4332 ChemAxon Monoisotopic Weight 381.170193643 ChemAxon SMILES N#CCC1=CC=C(NC2=NC3=CC=CC=C3C(NC3=NNC(=C3)C3CC3)=N2)C=C1 ChemAxon Molecular Formula C22H19N7 ChemAxon InChI InChI=1S/C22H19N7/c23-12-11-14-5-9-16(10-6-14)24-22-25-18-4-2-1-3-17(18)21(27-22)26-20-13-19(28-29-20)15-7-8-15/h1-6,9-10,13,15H,7-8,11H2,(H3,24,25,26,27,28,29) ChemAxon InChIKey InChIKey=NVMCVWOODOWOLT-UHFFFAOYSA-N ChemAxon Polar Surface Area (PSA) 102.31 ChemAxon Refractivity 112.66 ChemAxon Polarizability 42.16 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 12 ChemAxon pKa (strongest basic) 4.32 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 5 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon MDDR-Like Rule true ChemAxon PubChem Compound 16040294 PubChem Substance 99444437 ChemSpider 10748004 PDB IHH BE0000838 Proto-oncogene tyrosine-protein kinase Src 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 Proto-oncogene tyrosine-protein kinase Src Involved in protein kinase activity SRC 20q12-q13 None 7.47 59704.0 Human HUGO Gene Nomenclature Committee (HGNC) 11283 GenAtlas SRC GeneCards SRC GenBank Gene Database AL133293 GenBank Protein Database 10635153 UniProtKB P12931 UniProt Accession SRC_HUMAN c- Src EC 2.7.10.2 p60-Src pp60c-src >Proto-oncogene tyrosine-protein kinase Src GSNKSKPKDASQRRRSLEPAENVHGAGGGAFPASQTPSKPASADGHRGPSAAFAPAAAEP KLFGGFNSSDTVTSPQRAGPLAGGVTTFVALYDYESRTETDLSFKKGERLQIVNNTEGDW WLAHSLSTGQTGYIPSNYVAPSDSIQAEEWYFGKITRRESERLLLNAENPRGTFLVRESE TTKGAYCLSVSDFDNAKGLNVKHYKIRKLDSGGFYITSRTQFNSLQQLVAYYSKHADGLC HRLTTVCPTSKPQTQGLAKDAWEIPRESLRLEVKLGQGCFGEVWMGTWNGTTRVAIKTLK PGTMSPEAFLQEAQVMKKLRHEKLVQLYAVVSEEPIYIVTEYMSKGSLLDFLKGETGKYL RLPQLVDMAAQIASGMAYVERMNYVHRDLRAANILVGENLVCKVADFGLARLIEDNEYTA RQGAKFPIKWTAPEAALYGRFTIKSDVWSFGILLTELTTKGRVPYPGMVNREVLDQVERG YRMPCPPECPESLHDLMCQCWRKEPEERPTFEYLQAFLEDYFTSTEPQYQPGENL >1611 bp ATGGGTAGCAACAAGAGCAAGCCCAAGGATGCCAGCCAGCGGCGCCGCAGCCTGGAGCCC GCCGAGAACGTGCACGGCGCTGGCGGGGGCGCTTTCCCCGCCTCGCAGACCCCCAGCAAG CCAGCCTCGGCCGACGGCCACCGCGGCCCCAGCGCGGCCTTCGCCCCCGCGGCCGCCGAG CCCAAGCTGTTCGGAGGCTTCAACTCCTCGGACACCGTCACCTCCCCGCAGAGGGCGGGC CCGCTGGCCGGTGGAGTGACCACCTTTGTGGCCCTCTATGACTATGAGTCTAGGACGGAG ACAGACCTGTCCTTCAAGAAAGGCGAGCGGCTCCAGATTGTCAACAACACAGAGGGAGAC TGGTGGCTGGCCCACTCGCTCAGCACAGGACAGACAGGCTACATCCCCAGCAACTACGTG GCGCCCTCCGACTCCATCCAGGCTGAGGAGTGGTATTTTGGCAAGATCACCAGACGGGAG TCAGAGCGGTTACTGCTCAATGCAGAGAACCCGAGAGGGACCTTCCTCGTGCGAGAAAGT GAGACCACGAAAGGTGCCTACTGCCTCTCAGTGTCTGACTTCGACAACGCCAAGGGCCTC AACGTGAAGCACTACAAGATCCGCAAGCTGGACAGCGGCGGCTTCTACATCACCTCCCGC ACCCAGTTCAACAGCCTGCAGCAGCTGGTGGCCTACTACTCCAAACACGCCGATGGCCTG TGCCACCGCCTCACCACCGTGTGCCCCACGTCCAAGCCGCAGACTCAGGGCCTGGCCAAG GATGCCTGGGAGATCCCTCGGGAGTCGCTGCGGCTGGAGGTCAAGCTGGGCCAGGGCTGC TTTGGCGAGGTGTGGATGGGGACCTGGAACGGTACCACCAGGGTGGCCATCAAAACCCTG AAGCCTGGCACGATGTCTCCAGAGGCCTTCCTGCAGGAGGCCCAGGTCATGAAGAAGCTG AGGCATGAGAAGCTGGTGCAGTTGTATGCTGTGGTTTCAGAGGAGCCCATTTACATCGTC ACGGAGTACATGAGCAAGGGGAGTTTGCTGGACTTTCTCAAGGGGGAGACAGGCAAGTAC CTGCGGCTGCCTCAGCTGGTGGACATGGCTGCTCAGATCGCCTCAGGCATGGCGTACGTG GAGCGGATGAACTACGTCCACCGGGACCTTCGTGCAGCCAACATCCTGGTGGGAGAGAAC CTGGTGTGCAAAGTGGCGGACTTTGGGCTGGCTCGGCTCATTGAAGACAATGAGTACACG GCGCGGCAAGGTGCCAAATTCCCCATCAAGTGGACGGCTCCAGAAGCTGCCCTCTATGGC CGCTTCACCATCAAGTCGGACGTGTGGTCCTTCGGGATCCTGCTGACTGAGCTCACCACA AAGGGACGGGTGCCCTACCCTGGGATGGTGAACCGCGAGGTGCTGGACCAGGTGGAGCGG GGCTACCGGATGCCCTGCCCGCCGGAGTGTCCCGAGTCCCTGCACGACCTCATGTGCCAG TGCTGGCGGAAGGAGCCTGAGGAGCGGCCCACCTTCGAGTACCTGCAGGCCTTCCTGGAG GACTACTTCACGTCCACCGAGCCCCAGTACCAGCCCGGGGAGAACCTCTAG PF07714 Pkinase_Tyr PF00017 SH2 PF00018 SH3_1 function ATP binding function transferase activity, transferring phosphorus-containing groups function kinase activity function nucleotide binding function protein kinase activity function purine nucleotide binding function adenyl nucleotide binding function binding function transferase activity function catalytic activity function protein-tyrosine kinase activity process biopolymer metabolism process biopolymer modification process protein modification process intracellular signaling cascade process protein amino acid phosphorylation process physiological process process cellular process process cell communication process metabolism process signal transduction process macromolecule metabolism "

All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt

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