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Revision as of 13:46, 10 January 2012 editBeetstra (talk | contribs)Edit filter managers, Administrators172,031 edits Saving copy of the {{chembox}} taken from revid 465842011 of page Toxoflavin for the Chem/Drugbox validation project (updated: 'CASNo').← Previous edit Revision as of 13:47, 10 January 2012 edit undoBeetstra (talk | contribs)Edit filter managers, Administrators172,031 edits Saving copy of the {{drugbox}} taken from revid 468593418 of page Trabectedin for the Chem/Drugbox validation project (updated: 'ChEMBL', 'KEGG', 'StdInChI', 'StdInChIKey', 'CAS_number').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
| IUPAC_name = (1<nowiki>'</nowiki>''R'',6''R'',6a''R'',7''R'',13''S'',14''S'',16''R'')-6',8,14-trihydroxy-7',9-dimethoxy-4,10,23-trimethyl-19-oxo-3',4',6,7,12,13,14,16-octahydrospiroisoquinobenzazocine-20,1'(2'''H'')-isoquinolin]-5-yl acetate
| Verifiedfields = changed
| image = Trabectedin .png
| Watchedfields = changed

| verifiedrevid = 459508337
<!--Clinical data-->
| Reference = <ref name=Merck>'']'', 11th Edition, '''9480'''</ref><ref>, at the ]</ref>
| tradename =
| ImageFile = Toxoflavin.png
| Drugs.com = {{drugs.com|international|trabectedin}}
| ImageSize = 180px
| licence_EU = Yondelis
| IUPACName = 1,6-Dimethylpyrimidotriazine-5,7(1''H'',6''H'')-dione
| pregnancy_AU = <!-- A / B1 / B2 / B3 / C / D / X -->
| OtherNames = Toxoflavine; Xanthothricin; Xanthotricin
| pregnancy_US = <!-- A / B / C / D / X -->
| Section1 = {{Chembox Identifiers
| pregnancy_category =
| CASNo_Ref = {{cascite|changed|??}}
| CASNo = <!-- blanked - oldvalue: 84-82-2 --> | legal_AU = <!-- Unscheduled / S2 / S3 / S4 / S5 / S6 / S7 / S8 / S9 -->
| legal_CA = <!-- / Schedule I, II, III, IV, V, VI, VII, VIII -->
⚫ | ChEMBL_Ref = {{ebicite|correct|EBI}}
| ChEMBL = 578512 | legal_UK = POM
| legal_US = <!-- OTC / Rx-only / Schedule I, II, III, IV, V -->
| StdInChI_Ref = {{stdinchicite|correct|chemspider}}
| legal_status =
| StdInChI = 1S/C7H7N5O2/c1-11-6(13)4-5(10-7(11)14)12(2)9-3-8-4/h3H,1-2H3
| routes_of_administration = ]
| StdInChIKey_Ref = {{stdinchicite|correct|chemspider}}

⚫ | StdInChIKey = SLGRAIAQIAUZAQ-UHFFFAOYSA-N
<!--Pharmacokinetic data-->
| PubChem = 66541
| bioavailability = Not applicable (IV only)
| ChemSpiderID_Ref = {{chemspidercite|correct|chemspider}}
| protein_bound = 94 to 98%
⚫ | ChemSpiderID = 59912
| metabolism = ] (mostly ]-mediated)
| SMILES = O=C2\N=C1C(=N/C=N\N1C)\C(=O)N2C
| elimination_half-life = 180 hours (mean)
| InChI = InChI=1S/C7H7N5O2/c1-11-6(13)4-5(10-7(11)14)12(2)9-3-8-4/h3H,1-2H3
| excretion = Mostly fecal
}}

| Section2 = {{Chembox Properties
<!--Identifiers-->
| C=7|H=7|N=5|O=2
| CAS_number = <!-- blanked - oldvalue: 114899-77-3 -->
| Appearance = Bright yellow solid
| Density = | ATC_prefix = L01
| ATC_suffix = CX01
| MeltingPt = 172–173&nbsp;°C (dec.)
| BoilingPt = | PubChem = 108150
| DrugBank = DB05109
| Solubility =
⚫ | ChemSpiderID = 16736970
}}
⚫ | UNII_Ref = {{fdacite|correct|FDA}}
| Section3 = {{Chembox Hazards
| UNII = ID0YZQ2TCP
| MainHazards =
| ChEMBL = <!-- blanked - oldvalue: 297812 -->
| FlashPt =
| KEGG = <!-- blanked - oldvalue: D06199 -->
| Autoignition =
| C=39 | H=43 | N=3 | O=11 | S=1
| LD50 = 1.7 mg/kg (], mouse)<br>8.4 mg/kd (], mouse)
| molecular_weight = 761.84 g/mol
}}
| smiles = CC(=O)Oc1c5c(c2OCOc2c1C)6COC(=O)4(NCCc3cc(O)c(OC)cc34)CCS59N6(O)8Cc7cc(C)c(OC)c(O)c79N8C
| InChI = 1S/C40H45N3O11S/c1-17-11-21-12-23-38(47)43-24-15-51-39(48)40(22-14-26(49-5)25(45)13-20(22)7-9-41-40)8-10-55-37(31(43)30(42(23)4)27(21)32(46)33(17)50-6)29-28(24)36-35(52-16-53-36)18(2)34(29)54-19(3)44/h11,13-14,23-24,30-31,37-38,41,45-47H,7-10,12,15-16H2,1-6H3/t23-,24-,30+,31+,37+,38-,40+/m0/s1
| InChIKey = AXYPHJWOKPNXAX-IZQXKXCFSA-N
| StdInChI = 1S/C40H45N3O11S/c1-17-11-21-12-23-38(47)43-24-15-51-39(48)40(22-14-26(49-5)25(45)13-20(22)7-9-41-40)8-10-55-37(31(43)30(42(23)4)27(21)32(46)33(17)50-6)29-28(24)36-35(52-16-53-36)18(2)34(29)54-19(3)44/h11,13-14,23-24,30-31,37-38,41,45-47H,7-10,12,15-16H2,1-6H3/t23-,24-,30+,31+,37+,38-,40+/m0/s1
⚫ | StdInChIKey = AXYPHJWOKPNXAX-IZQXKXCFSA-N
}} }}

Revision as of 13:47, 10 January 2012

This page contains a copy of the infobox ({{drugbox}}) taken from revid 468593418 of page Trabectedin with values updated to verified values.
WikiProject Chemicals/Chembox validation/VerifiedDataSandbox
File:Trabectedin .png
Clinical data
AHFS/Drugs.comInternational Drug Names
License data
Routes of
administration		Intravenous
ATC code
Legal status
Legal status
  • UK: POM (Prescription only)
Pharmacokinetic data
BioavailabilityNot applicable (IV only)
Protein binding94 to 98%
MetabolismHepatic (mostly CYP3A4-mediated)
Elimination half-life180 hours (mean)
ExcretionMostly fecal
Identifiers
IUPAC name
  • (1'R,6R,6aR,7R,13S,14S,16R)-6',8,14-trihydroxy-7',9-dimethoxy-4,10,23-trimethyl-19-oxo-3',4',6,7,12,13,14,16-octahydrospiroisoquinobenzazocine-20,1'(2'H)-isoquinolin]-5-yl acetate
PubChem CID
DrugBank
ChemSpider
UNII
Chemical and physical data
FormulaC39H43N3O11S
Molar mass761.84 g/mol g·mol
3D model (JSmol)
SMILES
  • CC(=O)Oc1c5c(c2OCOc2c1C)6COC(=O)4(NCCc3cc(O)c(OC)cc34)CCS59N6(O)8Cc7cc(C)c(OC)c(O)c79N8C
InChI
  • InChI=1S/C40H45N3O11S/c1-17-11-21-12-23-38(47)43-24-15-51-39(48)40(22-14-26(49-5)25(45)13-20(22)7-9-41-40)8-10-55-37(31(43)30(42(23)4)27(21)32(46)33(17)50-6)29-28(24)36-35(52-16-53-36)18(2)34(29)54-19(3)44/h11,13-14,23-24,30-31,37-38,41,45-47H,7-10,12,15-16H2,1-6H3/t23-,24-,30+,31+,37+,38-,40+/m0/s1
  • Key:AXYPHJWOKPNXAX-IZQXKXCFSA-N