lurbinectedin (Q27254568)

Lurbinectedin (English)

14 October 2016

chemical formula

C₄₁H₄₄N₄O₁₀S

1 reference

Lurbinectedin (English)

14 October 2016

canonical SMILES

CC1=C(C(=C2C3C4C5C6=C(C(N4C(C(N3C)CC2=C1)O)COC(=O)C7(CS5)C8=C(CCN7)C9=C(N8)C=CC(=C9)OC)C1=C(C(=C6OC(=O)C)C)OCO1)O)OC

1 reference

Lurbinectedin (English)

14 October 2016

isomeric SMILES

CC1=C(C(=C2[C@@H]3[C@@H]4[C@H]5C6=C([C@@H](N4[C@H]([C@@H](N3C)CC2=C1)O)COC(=O)[C@@]7(CS5)C8=C(CCN7)C9=C(N8)C=CC(=C9)OC)C1=C(C(=C6OC(=O)C)C)OCO1)O)OC

1 reference

Lurbinectedin (English)

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

14 October 2016

Identifiers

InChI

1 reference

Lurbinectedin (English)

14 October 2016

1 reference

Global Substance Registration System

Lurbinectedin (English)

14 October 2016

2 references

UNII

2CN60TN6ZS

lurbinectedin (English)

14 October 2016

https://commonchemistry.cas.org/detail?cas_rn=497871-47-3

8 April 2021

1 reference

Lurbinectedin (English)

14 October 2016

2 references

Lurbinectedin (English)

14 October 2016

SureChEMBL ID

SCHEMBL16152477

2 references

based on heuristic

inferred from InChIKey

Mapping file of InChIStrings, InChIKeys and DTXSIDs for the EPA CompTox Dashboard

1 reference

2 references

DSSTOX compound identifier

DTXCID60120556

0 references

Guide to Pharmacology Ligand ID

10681

1 reference

stated in

IUPHAR/BPS Guide to PHARMACOLOGY

5 February 2021

DrugBank ID

DB12674

1 reference

Global Substance Registration System

UNII

2CN60TN6ZS

2 references

stated in

UNII

2CN60TN6ZS

lurbinectedin (English)

14 October 2016