Details of the Active Pharmaceutical Ingredient (API)

General Information of API (ID: D01230)
Name
Lurbinectedin
Synonyms    Click to Show/Hide the Synonyms of This API
Lurbinectedin; 497871-47-3; PM01183; UNII-2CN60TN6ZS; 2CN60TN6ZS; PM 01183; PM-01183; PM-01183, (1'R,6R,6aR,7R,13S,14S,16R)-5-(Acetyloxy)-2',3',4',6,6a,7,9'-decahydro-8,14-dihydroxy-6',9-dimethoxy-4,10,23-trimethyl-spiro(6,16-(epithiopropaneoxymethano)-7.13-imino-12H-1,3-dioxolo[7,8]soquino[3,2-b][3]benzazocine-20,1'-[1H]pyrido[3,4-b]indol]-19-one; Zepzelca; Lurbinectedin [USAN:INN]; CHEMBL4297516; SCHEMBL16152477; GTPL10681; DTXSID30198065; EX-A4316; WHO 9397; NSC826275; PM1183; s9603; CS-6323; DB12674; NSC-826275; PM-1183; HY-16293; J3.531.659K; J3.652.626B; PM01183;PM-1183;LY-01017;ryptamicidin; Q27254568
Clinical Status
Approved
PubChem CID
57327016
Formula
C41H44N4O10S
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=C(CCN8)C2=C(N9)C=CC(=C2)OC)OCO7)C)OC(=O)C)C(=C1OC)O
InChI
1S/C41H44N4O10S/c1-17-11-20-12-25-39(48)45-26-14-52-40(49)41(38-22(9-10-42-41)23-13-21(50-5)7-8-24(23)43-38)15-56-37(31(45)30(44(25)4)27(20)32(47)33(17)51-6)29-28(26)36-35(53-16-54-36)18(2)34(29)55-19(3)46/h7-8,11,13,25-26,30-31,37,39,42-43,47-48H,9-10,12,14-16H2,1-6H3/t25-,26-,30+,31+,37+,39-,41+/m0/s1
InChIKey
YDDMIZRDDREKEP-HWTBNCOESA-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=57327016"></iframe>
3D MOL is unavailable 2D MOL
Physicochemical Properties Molecular Weight 784.9 Topological Polar Surface Area 190
XlogP 3.9 Complexity 1530
Heavy Atom Count 56 Rotatable Bond Count 4
Hydrogen Bond Donor Count 4 Hydrogen Bond Acceptor Count 14
Full List of Drug Formulations (DFMs) Containing This API
          Lurbinectedin 4 mg Injection 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
Sucrose; Lactic Acid; Sodium Hydroxide
                   Dosage Form Injection
                   Company Jazz Pharmaceuticals
                   DIG(s) with
                   Biological Activity
DIG Name DIG Info Representative Biological Activity of This DIG REF
Lactic acid DIG Info Fetal lung MRC5 cells (IC50 = 23930 nM) [1]
References
1 Design, synthesis and biological studies of a library of NK1-Receptor Ligands Based on a 5-arylthiosubstituted 2-amino-4,6-diaryl-3-cyano-4H-pyran core: Switch from antagonist to agonist effect by chemical modification. Eur J Med Chem. 2017 Sep 29; 138:644-660.

If you find any error in data or bug in web service, please kindly report it to Dr. Zhang and Dr. Mou.