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LM2I

CAT: 0804-HY-156112-05Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-156112-05Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
LM2I is a derivative of Spinosyn A (SPA) . LM2I is argininosuccinate synthase (ASS1) enzyme activator, and tumor inhibitor that directly interact with ASS1. LM2I has significant antiproliferative activity in seven colorectal cancer cell-lines and xenograft tumors of colorectal cancer. LM2I inhibits colorectal cancer cell growth via the EGFR pathway[1].
CAS Number
2055494-50-1
UNSPSC
12352005
Target
Ser/Thr Protease
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/lm2i.html
Purity
99.78
Solubility
DMSO : ≥ 100 mg/mL
Smiles
O=C(C1=C[C@]2([H])[C@](C=C[C@@]3([H])[C@@]2([H])C[C@H](O[C@@H]4O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]4OC)C3)([H])[C@]1([H])C5)[C@H](C)[C@@H](O[C@@H]6O[C@H](C)[C@@H](N(CC(O)CN7CCNCC7)C)CC6)CCC[C@H](CC)OC5=O
Molecular Formula
C47H77N3O11
Molecular Weight
860.13
References & Citations
[1]Peng K, et al. Spinosyn A and Its Derivative Inhibit Colorectal Cancer Cell Growth via the EGFR Pathway. J Nat Prod. 2023 Sep 8.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, protect from light, stored under nitrogen)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

(1S,2R,5S,7R,9R,10S,14R,15S,19S)-19-ethyl-15-[(2R,5S,6R)-5-[(2-hydroxy-3-piperazin-1-ylpropyl)-methylamino]-6-methyloxan-2-yl]oxy-14-methyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
CAS Number2055494-50-1
PubChem CID168679851
IUPAC Name(1S,2R,5S,7R,9R,10S,14R,15S,19S)-19-ethyl-15-[(2R,5S,6R)-5-[(2-hydroxy-3-piperazin-1-ylpropyl)-methylamino]-6-methyloxan-2-yl]oxy-14-methyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
Molecular FormulaC47H77N3O11
Molecular Weight860.1
XLogP3.7
Topological Polar Surface Area147
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count14
Rotatable Bond Count13
Heavy Atom Count61
Formal Charge0
Complexity1510
SMILES
CC[C@H]1CCC[C@@H]([C@H](C(=O)C2=C[C@H]3[C@@H]4C[C@@H](C[C@H]4C=C[C@H]3[C@@H]2CC(=O)O1)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC)OC)OC)C)O[C@H]6CC[C@@H]([C@H](O6)C)N(C)CC(CN7CCNCC7)O
InChI
InChI=1S/C47H77N3O11/c1-9-32-11-10-12-40(61-42-16-15-39(28(3)57-42)49(5)25-31(51)26-50-19-17-48-18-20-50)27(2)43(53)38-23-36-34(37(38)24-41(52)59-32)14-13-30-21-33(22-35(30)36)60-47-46(56-8)45(55-7)44(54-6)29(4)58-47/h13-14,23,27-37,39-40,42,44-48,51H,9-12,15-22,24-26H2,1-8H3/t27-,28-,29+,30-,31?,32+,33-,34-,35-,36-,37+,39+,40+,42+,44+,45-,46-,47+/m1/s1
InChIKey
ASGVJGIHURJLBS-KQVDEUJZSA-N
Chemical Structure
2D Structure
2D structure of (1S,2R,5S,7R,9R,10S,14R,15S,19S)-19-ethyl-15-[(2R,5S,6R)-5-[(2-hydroxy-3-piperazin-1-ylpropyl)-methylamino]-6-methyloxan-2-yl]oxy-14-methyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
CAS: 2055494-50-1
CID: 168679851
Formula: C47H77N3O11
MW: 860.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight860.1
XLogP33.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count14
Rotatable Bond Count13
Exact Mass859.55581028
Monoisotopic Mass859.55581028
Topological Polar Surface Area147 Ų
Heavy Atom Count61
Formal Charge0
Complexity1510
Isotope Atom Count0
Defined Atom Stereocenter Count17
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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