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LLY-507 1mg

CAT: 0628-A15813-1Size: 1 mgDry Ice: NoHazardous: No
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CAS Number
1793053-37-8

Chemical Information

Lly-507

LLY-507 is a secondary carboxamide resulting from the formal condensation of the carboxy group of 5-cyano-2'-{4-[2-(3-methyl-1H-indol-1-yl)ethyl]piperazin-1-yl}[biphenyl]-3-carboxylic acid with the amino group of 3-(pyrrolidin-1-yl)propan-1-amine. It is a potent and selective inhibitor of SMYD2 and inhibits the ability of SMYD2 to methylate p53. It serves as a valuable chemical probe to aid in the dissection of SMYD2 function in cancer and other biological processes. It has a role as an EC 2.1.1.354 ([histone H3]-lysine(4) N-trimethyltransferase) inhibitor. It is a secondary carboxamide, a nitrile, a member of benzamides, a methylindole, a N-alkylpyrrolidine, a N-alkylpiperazine and a N-arylpiperazine.

CAS Number1793053-37-8
PubChem CID91623361
IUPAC Name3-cyano-5-[2-[4-[2-(3-methylindol-1-yl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
Molecular FormulaC36H42N6O
Molecular Weight574.8
XLogP5.4
Topological Polar Surface Area67.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count10
Heavy Atom Count43
Formal Charge0
Complexity935
SMILES
CC1=CN(C2=CC=CC=C12)CCN3CCN(CC3)C4=CC=CC=C4C5=CC(=CC(=C5)C#N)C(=O)NCCCN6CCCC6
InChI
InChI=1S/C36H42N6O/c1-28-27-42(34-11-4-2-9-32(28)34)22-19-40-17-20-41(21-18-40)35-12-5-3-10-33(35)30-23-29(26-37)24-31(25-30)36(43)38-13-8-16-39-14-6-7-15-39/h2-5,9-12,23-25,27H,6-8,13-22H2,1H3,(H,38,43)
InChIKey
PNYRDVBFYVDJJI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Lly-507
CAS: 1793053-37-8
CID: 91623361
Formula: C36H42N6O
MW: 574.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight574.8
XLogP35.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count10
Exact Mass574.34200998
Monoisotopic Mass574.34200998
Topological Polar Surface Area67.5 Ų
Heavy Atom Count43
Formal Charge0
Complexity935
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
407330LLY-507
TWC05337-01LLY 507
bs-60259C-01LLY-507 --- Protein-lysine Methyltransferase SMYD2 Inhibitor
BA4815-5.1LLY-283
HY-107777A-01LLY-284
MBS3602388LLY-2707

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