LY3410738   Click here for help

GtoPdb Ligand ID: 12340

Synonyms: example 2 [US11001596B2] | LY-3410738
Compound class: Synthetic organic
Comment: LY3410738 is a clinical stage orally bioactive, covalent mutant isocitrate dehydrogenase (IDH1) inhibitor [2]. It was developed for potential to treat cancers that are driven by the oncometabolite 2-hydroxyglutarate (2-HG) that is generated by mutated IDH1.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 1
Rotatable bonds 10
Topological polar surface area 90.9
Molecular weight 504.28
XLogP 3.84
No. Lipinski's rules broken 0
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Canonical SMILES C=CC(=O)N1CCN(CC1)[C@H](c1ccc(cc1)[C@@H](Nc1ncc2c(n1)N(CC)C(=O)OC2)C)CC1CC1
Isomeric SMILES CCN1c2nc(ncc2COC1=O)N[C@@H](C)c1ccc(cc1)[C@H](CC1CC1)N1CCN(CC1)C(=O)C=C
InChI InChI=1S/C28H36N6O3/c1-4-25(35)33-14-12-32(13-15-33)24(16-20-6-7-20)22-10-8-21(9-11-22)19(3)30-27-29-17-23-18-37-28(36)34(5-2)26(23)31-27/h4,8-11,17,19-20,24H,1,5-7,12-16,18H2,2-3H3,(H,29,30,31)/t19-,24-/m0/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
example 2 [US11001596B2] | LY-3410738
Database Links Click here for help
BindingDB Ligand BDBM497335
CAS Registry No. 2230263-60-0 (source: PubChem)
GtoPdb PubChem SID 479821131
PubChem CID 135125140
Search Google for chemical match using the InChIKey AFGYODUJVVOZAX-CYFREDJKSA-N
Search Google for chemicals with the same backbone AFGYODUJVVOZAX
UniChem Compound Search for chemical match using the InChIKey AFGYODUJVVOZAX-CYFREDJKSA-N
UniChem Connectivity Search for chemical match using the InChIKey AFGYODUJVVOZAX-CYFREDJKSA-N