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To have your blog items show up on this page, use the semantic markup for InChI's and SMILES, using microformats or RDFa. For example, write <span class="chem:smiles">CCCOC<span> instead of just CCCOC, or <span class="chem:inchi">InChI=1/bla<span> instead of InChI=1/bla.

ibrutinib
InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1


PubChem: 24821094
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Posts

Last year we highlighted a paper in which fragments were attached to a warhead, a chemical group that could form a reversible covalent bond with cysteine residues in proteins. These fragments were then screened against a kinase to identify nanomolar inhibitors....
imatinib
InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)
PubChem: 5291
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Posts

ChlorpromazinePsychiatric drugs have always been a black box. The complexity of the brain has meant that most successful drugs for treating disorders like depression, psychosis and bipolar disorder were discovered by accident and trial and error rather than...
Everyone's favorite free encyclopedia - wikipedia, has started to get links to ChEMBL added. The links are all sorted out, now we just need a bot to go round and sort everything out for a large set of compounds. So, to give you some idea of how it will look,...
InChI=1S/C102H172N36O32S7/c1-50(2)34-63-91(161)127-62(26-33-171-5)90(160)129-64(35-53-22-24-54(143)25-23-53)92(162)130-65(36-78(148)149)93(163)135-72-48-175-173-45-69(80(108)150)133-86(156)58(18-8-12-29-105)121-76(146)39-11

Posts

How childbirth in rural Africa, petunias and deadly marine snails combined to open the door for new types of drug. In the future, sufferers of chronic pain may simply need to sip petunia tea or pop a petunia seed pill in order to alleviate their symptoms. These...
umeclidinium bromide
InChI=1S/C29H34NO2.BrH/c31-29(26-12-6-2-7-13-26,27-14-8-3-9-15-27)28-16-19-30(20-17-28,21-18-28)22-23-32-24-25-10-4-1-5-11-25;/h1-15,31H,16-24H2;1H/q+1;/p-1-M


PubChem: 11519069
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Posts

ATC code: R03AL03Wikipedia: Umeclidinium bromideChEMBL: CHEMBL1187833UMECLIDINIUMC29H34NO2Canonical SMILES: OC(c1ccccc1)(c2ccccc2)C34CC[N+](CCOCc5ccccc5)(CC3)CC4 On December 18, 2013, the FDA approved Anoro Ellipta for the once-daily, long-term maintenance...
vilanterol
InChI=1S/C24H33Cl2NO5/c25-21-6-5-7-22(26)20(21)17-32-13-12-31-11-4-2-1-3-10-27-15-24(30)18-8-9-23(29)19(14-18)16-28/h5-9,14,24,27-30H,1-4,10-13,15-17H2/t24-/m0/s1-N


PubChem: 10184665
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Posts

ATC code: R03AL03Wikipedia: Umeclidinium bromideChEMBL: CHEMBL1187833UMECLIDINIUMC29H34NO2Canonical SMILES: OC(c1ccccc1)(c2ccccc2)C34CC[N+](CCOCc5ccccc5)(CC3)CC4 On December 18, 2013, the FDA approved Anoro Ellipta for the once-daily, long-term maintenance...
oxcarbazepine
InChI=1S/C15H12N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8H,9H2,(H2,16,19)
PubChem: 34312
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Posts

This is my annual look at the approved molecules of the year from the standpoint of observations arising from their PubChem entries (for those small enough to have a CID).  However, as we enter the post-big-bang era for open patent chemistry I will see...
InChI=1S/C22H29FN3O9P/c1-13(2)33-19(29)14(3)25-36(31,35-15-8-6-5-7-9-15)32-12-16-18(28)22(4,23)20(34-16)26-11-10-17(27)24-21(26)30/h5-11,13-14,16,18,20,28H,12H2,1-4H3,(H,25,31)(H,24,27,30)/t14-,16+,18+,20+,22+,36-/m0/s1-N

Posts

ATC code (stem): J05ABWikipedia: SofosbuvirChEMBL: CHEMBL1259059 On December 6, 2013, the FDA approved sofosbuvir for the treatment of patients with chronic hepatitis C infection. Sofosbuvir is intended for use as a component in combination treatments, depending...
ribavirin
InChI=1S/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)/t3-,4-,5-,8-/m1/s1
PubChem: 37542
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Posts

ATC code (stem): J05ABWikipedia: SofosbuvirChEMBL: CHEMBL1259059 On December 6, 2013, the FDA approved sofosbuvir for the treatment of patients with chronic hepatitis C infection. Sofosbuvir is intended for use as a component in combination treatments, depending...
ATC Code: J05AE14Wikipedia: Simeprevir On November 22th 2013, the FDA approved simeprevir (Tradename: Olysio; Research Code(s): TMC-435; TMC435350), a Hepatitis C virus NS3/NS4A protease (HCV NS3/NS4A) inhibitor, for the treatment of chronic hepatitis...
ribavirin
InChI=1S/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)/t3-,4-,5-,8-/m1/s1
PubChem: 37542
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Posts

ATC code (stem): J05ABWikipedia: SofosbuvirChEMBL: CHEMBL1259059 On December 6, 2013, the FDA approved sofosbuvir for the treatment of patients with chronic hepatitis C infection. Sofosbuvir is intended for use as a component in combination treatments, depending...
ATC Code: J05AE14Wikipedia: Simeprevir On November 22th 2013, the FDA approved simeprevir (Tradename: Olysio; Research Code(s): TMC-435; TMC435350), a Hepatitis C virus NS3/NS4A protease (HCV NS3/NS4A) inhibitor, for the treatment of chronic hepatitis...
InChI=1S/C38H47N5O7S2/c1-21(2)30-20-51-35(40-30)29-18-32(26-13-14-31(49-5)22(3)33(26)39-29)50-24-16-27-28(17-24)36(45)43(4)15-9-7-6-8-10-23-19-38(23,41-34(27)44)37(46)42-52(47,48)25-11-12-25/h8,10,13-14,18,20-21,23-25,27-28

Posts

ATC Code: J05AE14Wikipedia: Simeprevir On November 22th 2013, the FDA approved simeprevir (Tradename: Olysio; Research Code(s): TMC-435; TMC435350), a Hepatitis C virus NS3/NS4A protease (HCV NS3/NS4A) inhibitor, for the treatment of chronic hepatitis...