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Lurbinectedin

CAT: 0931-T15793-02Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T15793-02Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
497871-47-3
Target
Others, DNA/RNA Synthesis, DNA Alkylator/Crosslinker
Related Pathways
DNA Damage/DNA Repair, Cell Cycle/Checkpoint, Others
Purity
0.9811
Bioactivity
Lurbinectedin (PM01183) is a DNA minor groove covalent binder that demonstrates effective anti-tumor activity.
Smiles
[H][C@@]12Cc3cc(C)c(OC)c(O)c3[C@@]([H])(N1C)[C@@]1([H])N([C@H]2O)[C@@]2([H])COC(=O)[C@]3(CS[C@]1([H])c1c(OC(C)=O)c(C)c4OCOc4c21)NCCc1c3[nH]c2ccc(OC)cc12
Molecular Formula
C41H44N4O10S
Molecular Weight
784.87
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Lurbinectedin

Lurbinectedin is a DNA alkylating agent that has been investigated in the treatment of a variety of cancers, including mesothelioma, chronic lymphocytic leukemia (CLL), breast cancer, and small-cell lung cancer (SCLC). It is a derivative of the marine-derived agent ecteinascidin ([trabectedin]), an anticancer agent found in extracts of the tunicate Ecteinascidia turbinata, with the primary difference being the substitution of the tetrahydroisoquinoline with a tetrahydro β‐carboline that results in increased antitumour activity of lurbinectedin as compared to its predecessor. On June 15, 2020, the FDA granted accelerated approval and orphan drug designation to lurbinectedin for the treatment of adult patients with metastatic SCLC who have experienced disease progression despite therapy with platinum-based agents. This accelerated approval is based on the rate and duration of therapeutic response observed in ongoing clinical trials and is contingent on the verification of these results in confirmatory trials.

CAS Number497871-47-3
PubChem CID57327016
IUPAC Name[(1R,2R,3R,11S,12S,14R,26R)-5,12-dihydroxy-6,6'-dimethoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate
Molecular FormulaC41H44N4O10S
Molecular Weight784.9
XLogP3.9
Topological Polar Surface Area190
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count14
Rotatable Bond Count4
Heavy Atom Count56
Formal Charge0
Complexity1530
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
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
Chemical Structure
2D Structure
2D structure of Lurbinectedin
CAS: 497871-47-3
CID: 57327016
Formula: C41H44N4O10S
MW: 784.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight784.9
XLogP33.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count14
Rotatable Bond Count4
Exact Mass784.27781479
Monoisotopic Mass784.27781479
Topological Polar Surface Area190 Ų
Heavy Atom Count56
Formal Charge0
Complexity1530
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

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A18237-1Lurbinectedin 1mg
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A18237-2Lurbinectedin 2mg
A18237-0.1Lurbinectedin 100ug
AR-L08016-01Lurbinectedin Sulfoxide
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CS-O-45122N-Nitroso Lurbinectedin
RM-L623002-01Lurbinectedin Impurity 1

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