Details of the Active Pharmaceutical Ingredient (API)

General Information of API (ID: D01496)
Name
Trabectedin
Synonyms    Click to Show/Hide the Synonyms of This API
Trabectedin; Yondelis; Ecteinascidin; ecteinascidin 743; ET-743; 114899-77-3; Ect 743; UNII-ID0YZQ2TCP; ET743; ID0YZQ2TCP; Et 743; CHEBI:84050; DSSTox_CID_26880; DSSTox_RID_81984; DSSTox_GSID_46880; Ecteinascidine 743; Ecteinascidin-743; CAS-114899-77-3; NSC 648766; NSC 684766; Trabectedin [USAN:INN:BAN]; CCRIS 8133; NSC-648766; C39H43N3O11S; NCGC00181159-01; NCGC00181159-02; Ecteinascidins trabectedin; CHEMBL450449; GTPL2774; DTXSID2046880; SCHEMBL12119916; EX-A4317; Tox21_112762; Tox21_113236; NSC813783; ZINC150338708; CS-1608; DB05109; NSC-684766; NSC-813783; (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-octahydrospiro(6,16-(epithiopropanooxymethano)-7,13-imino-6aH-1,3-dioxolo(7,8)isoquino(3,2-b)(3)benzazocine-20,1'(2'H)-isoquinolin)-5-yl acetate; AC-27767; Ecteinascidin 743;ET-743;Ecteinascidin; HY-50936; Spiro(6,16-(epithiopropanoxymethano)-7,13-imino-12H-1,3-dioxolo(7,8)isoquino(3,2,-b)(3)benzazocine-20,1'(2'H)-isoquinolin)-19-one, 3',4',6,6a,7,13,14,16-octahydro-5-(acetyloxy)-6',8,14-trihydroxy-7',9-dimethoxy-4,10,23-trimethyl-, (6R-(6-alpha,6a-beta,7-beta,13-beta,14-beta,16-alpha,20R*))-; Spiro(6,16-(epithiopropanoxymethano)-7,13-imino-12H-1,3-dioxolo(7,8)isoquino(3,2,-b)(3)benzazocine-20,1'(2'H)-isoquinolin)-19-one, 5-(acetyloxy)-3',4',6,6a,7,13,14,16-octahydro-6',8,14-trihydroxy-7',9-dimethoxy-4,10,23-trimethyl-, (1'R,6R,6aR,7R,13S,14S,16R)-; X5006; Z-3121; 87541-EP2298780A1; 87541-EP2305689A1; Q2637746; Ecteinascidin 743; ; ; ET-743; ; ; Yondelis; ; ; NSC-684766; (1R,2R,3R,11S,12S,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-3',4'-dihydro-2'H-17,19,28-trioxa-24-thia-13,30-diazaspiro[heptacyclo[12.9.6.1^{3,11}.0^{2,13}.0^{4,9}.0^{15,23}.0^{16,20}]triacontane-26,1'-isoquinoline]-4(9),5,7,15(23),16(20),21-hexaen-22-yl acetate; (6R,6aR,7R,13S,14S,16R,20R)-6',8,14-trihydroxy-7',9-dimethoxy-4,10,23-trimethyl-19-oxo-3',4',6,7,12,13,14,16-octahydro-2'H,6aH-spiro[7,13-epimino-6,16-(epithiopropanooxymethano)[1,3]dioxolo[7,8]isoquinolino[3,2-b][3]benzazocine-20,1'-isoquinolin]-5-yl acetate
Clinical Status
Approved
PubChem CID
108150
Formula
C39H43N3O11S
Canonical SMILES
CC1=CC2=C([C@@H]3[C@@H]4[C@H]5C6=C(C(=C7C(=C6[C@@H](N4[C@H]([C@H](C2)N3C)O)COC(=O)[C@@]8(CS5)C9=CC(=C(C=C9CCN8)O)OC)OCO7)C)OC(=O)C)C(=C1OC)O
InChI
1S/C39H43N3O11S/c1-16-9-20-10-22-37(46)42-23-13-50-38(47)39(21-12-25(48-5)24(44)11-19(21)7-8-40-39)14-54-36(30(42)29(41(22)4)26(20)31(45)32(16)49-6)28-27(23)35-34(51-15-52-35)17(2)33(28)53-18(3)43/h9,11-12,22-23,29-30,36-37,40,44-46H,7-8,10,13-15H2,1-6H3/t22-,23-,29+,30+,36+,37-,39+/m0/s1
InChIKey
PKVRCIRHQMSYJX-AIFWHQITSA-N
   Click to Show/Hide the Molecular Data (Structure/Property) of This API
Structure
<iframe style="width: 300px; height: 300px;" frameborder="0" src="https://embed.molview.org/v1/?mode=balls&cid=108150"></iframe>
3D MOL is unavailable 2D MOL
Physicochemical Properties Molecular Weight 761.8 Topological Polar Surface Area 194
XlogP 3.4 Complexity 1450
Heavy Atom Count 54 Rotatable Bond Count 4
Hydrogen Bond Donor Count 4 Hydrogen Bond Acceptor Count 15
Full List of Drug Formulations (DFMs) Containing This API
          Trabectedin 1mg/vial powder Click to Show/Hide the Full List of Formulation(s):          1 Formulation(s)
             Drug Formulation 1 DFM Info click to show the detail info of this DFM
                   All DIGs    Click to Show/Hide the Full List of DIGs in This DFM
Potassium Dihydrogen Phosphate; Sucrose; Phosphoric Acid; Potassium Hydroxide
                   Dosage Form Powder
                   Company Janssen Prods
                   DIG(s) with
                   Biological Activity
DIG Name DIG Info Representative Biological Activity of This DIG REF
Potassium phosphate monobasic DIG Info Intestinal alkaline phosphatase (IC50 = 2410 nM) [1]
Phosphoric acid DIG Info Carbonic anhydrase IV (Ki = 9800 nM) [2]
References
1 Synthesis, crystal structure and biological evaluation of some novel 1,2,4-triazolo[3,4-b]-1,3,4-thiadiazoles and 1,2,4-triazolo[3,4-b]-1,3,4-thiadiazines. Eur J Med Chem. 2014 May 6; 78:167-77.
2 Carbonic anhydrase inhibitors. Interaction of isozymes I, II, IV, V, and IX with phosphates, carbamoyl phosphate, and the phosphonate antiviral drug foscarnet. Bioorg Med Chem Lett. 2004 Dec 6; 14(23):5763-7.

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