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Revision as of 13:39, 6 December 2011 editBeetstra (talk | contribs)Edit filter managers, Administrators172,031 edits Saving copy of the {{chembox}} taken from revid 462801267 of page Santonin for the Chem/Drugbox validation project (updated: 'ChEMBL').← Previous edit Revision as of 13:40, 6 December 2011 edit undoBeetstra (talk | contribs)Edit filter managers, Administrators172,031 edits Saving copy of the {{drugbox}} taken from revid 456759972 of page Saquinavir for the Chem/Drugbox validation project (updated: 'DrugBank').Next edit →
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{{ambox | text = This page contains a copy of the infobox ({{tl|chembox}}) taken from revid of page ] with values updated to verified values.}} {{ambox | text = This page contains a copy of the infobox ({{tl|drugbox}}) taken from revid of page ] with values updated to verified values.}}
{{chembox {{Drugbox
| Verifiedfields = changed | Verifiedfields = changed
| verifiedrevid = 418109113 | verifiedrevid = 438936885
| IUPAC_name = (2''S'')-''N''--3-hydroxy-1-phenylbutan-2-yl]-2-(quinolin-2-ylformamido)butanediamide
|ImageFile=Santonin-2D-skeletal.png
| image = Saquinavir.svg
|ImageSize=

|ImageFile1 = Alpha-santonin-from-xtal-3D-balls.png
<!--Clinical data-->
|IUPACName=(3''S'',3a''S'',5a''S'',9b''S'')-3,5a,9-trimethyl-3a,5,5a,9b-tetrahydronaphthofuran-2,8(3''H'',4''H'')-dione
| tradename = Invirase
|OtherNames=
| Drugs.com = {{drugs.com|monograph|saquinavir}}
|Section1={{Chembox Identifiers
| MedlinePlus = a696001
⚫ | ChemSpiderID_Ref = {{chemspidercite|correct|chemspider}}
| pregnancy_category = B1 (Australia)
⚫ | ChemSpiderID = 9119946

⚫ | ChEMBL_Ref = {{ebicite|changed|EBI}}
<!--Pharmacokinetic data-->
| ChEMBL = <!-- blanked - oldvalue: 259254 -->
| protein_bound = 98%
| elimination_half-life = 9 - 15 houres

<!--Identifiers-->
⚫ | CASNo_Ref = {{cascite|correct|CAS}}
| CAS_number_Ref = {{cascite|correct|??}}
| CAS_number = 127779-20-8
| ATC_prefix = J05
| ATC_suffix = AE01
⚫ | PubChem = 441243
| DrugBank_Ref = {{drugbankcite|correct|drugbank}}
| DrugBank = DB01232
⚫ | ChemSpiderID_Ref = {{chemspidercite|correct|chemspider}}
⚫ | ChemSpiderID = 390016
| UNII_Ref = {{fdacite|correct|FDA}} | UNII_Ref = {{fdacite|correct|FDA}}
| UNII = 1VL8J38ERO | UNII = L3JE09KZ2F
| KEGG_Ref = {{keggcite|changed|kegg}}
| InChI = 1/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10?,13-,15-/m0/s1
| KEGG = D00429
| InChIKey = XJHDMGJURBVLLE-RNZCDDJGBC
⚫ | ChEMBL_Ref = {{ebicite|correct|EBI}}
| ChEMBL = 114

<!--Chemical data-->
| C=38 | H=50 | N=6 | O=5
| molecular_weight = 670.841 g/mol
| smiles = O=C(N)C(NC(=O)c1nc2c(cc1)cccc2)C(=O)N(Cc3ccccc3)(O)CN5(C(=O)NC(C)(C)C)C4CCCC4C5
| InChI = 1/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1
| InChIKey = QWAXKHKRTORLEM-UGJKXSETBN
| StdInChI_Ref = {{stdinchicite|correct|chemspider}} | StdInChI_Ref = {{stdinchicite|correct|chemspider}}
| StdInChI = 1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10?,13-,15-/m0/s1 | StdInChI = 1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1
| StdInChIKey_Ref = {{stdinchicite|correct|chemspider}} | StdInChIKey_Ref = {{stdinchicite|correct|chemspider}}
| StdInChIKey = XJHDMGJURBVLLE-RNZCDDJGSA-N | StdInChIKey = QWAXKHKRTORLEM-UGJKXSETSA-N
⚫ | CASNo_Ref = {{cascite|correct|CAS}}
| CASNo=481-06-1
⚫ | PubChem = 10944720
| SMILES = CC1C2CCC3(C=CC(=O)C(=C3C2OC1=O)C)C
}}
|Section2={{Chembox Properties
|C=15|H=18|O=3
| MolarMass=246.30162
| Appearance=
| Density=
| MeltingPt=
| BoilingPt=
| Solubility=
}}
|Section3={{Chembox Hazards
| MainHazards=
| FlashPt=
| Autoignition=
}}
}} }}

Revision as of 13:40, 6 December 2011

This page contains a copy of the infobox ({{drugbox}}) taken from revid 456759972 of page Saquinavir with values updated to verified values.
WikiProject Chemicals/Chembox validation/VerifiedDataSandbox
Clinical data
Trade namesInvirase
AHFS/Drugs.comMonograph
MedlinePlusa696001
Pregnancy
category
  • B1 (Australia)
ATC code
Pharmacokinetic data
Protein binding98%
Elimination half-life9 - 15 houres
Identifiers
IUPAC name
  • (2S)-N--3-hydroxy-1-phenylbutan-2-yl]-2-(quinolin-2-ylformamido)butanediamide
CAS Number
PubChem CID
DrugBank
ChemSpider
UNII
KEGG
ChEMBL
Chemical and physical data
FormulaC38H50N6O5
Molar mass670.841 g/mol g·mol
3D model (JSmol)
SMILES
  • O=C(N)C(NC(=O)c1nc2c(cc1)cccc2)C(=O)N(Cc3ccccc3)(O)CN5(C(=O)NC(C)(C)C)C4CCCC4C5
InChI
  • InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1
  • Key:QWAXKHKRTORLEM-UGJKXSETSA-N
  (what is this?)  (verify)