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LLY-507

CAT: 0013-GTR19163466-03Size: 1 gDry Ice: NoHazardous: No
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CAT#:0013-GTR19163466-03Size:1 g
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Description
A potent, selective and cell-active inhibitor of SMYD2 (IC50100-fold selective over a broad range of methyltransferase and non-methyltransferase targets; inhibits SMYD2-mediated methylation of p53 Lys370 and suppresses proliferation of several esophageal, liver, and breast cancer cell lines in a dose-dependent manner (IC50=1.5-6 uM) .
CAS Number
1793053-37-8
Product Name Alternative
LLY-507 | LLY 507 | LLY507
Purity
>98% (HPLC)
Solubility
DMSO: 15 mg/mL
Smiles
O=C (C1=CC (C2=CC=CC=C2N3CCN (CCN4C=C (C) C5=C4C=CC=C5) CC3) =CC (C#N) =C1) NCCCN6CCCC6
Molecular Formula
C36H42N6O
Molecular Weight
574.7583
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.
Other Product Names
[1,1'-Biphenyl]-3-carboxamide, 5-cyano-2'-[4-[2- (3-methyl-1H-indol-1-yl) ethyl]-1-piperazinyl]-N-[3- (1-pyrrolidinyl) propyl]-

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
A15813-100LLY-507 100mg
A15813-50LLY-507 50mg
A15813-25LLY-507 25mg
A15813-10LLY-507 10mg
A15813-5LLY-507 5mg
A15813-2LLY-507 2mg
A15813-1LLY-507 1mg
A15813-10mM-DLLY-507 10mM * 1mL in DMSO

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