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1793053-37-8 | [1,1'-Biphenyl]-3-carboxamide, 5-cyano-2'-[4-[2-(3-methyl-1H-indol-1-yl)ethyl]-1-piperazinyl]-N-[3-(1-pyrrolidinyl)propyl]-
CAS No: 1793053-37-8 Catalog No: AG0026WS MDL No:
Product Description
Catalog Number:
AG0026WS
Chemical Name:
[1,1'-Biphenyl]-3-carboxamide, 5-cyano-2'-[4-[2-(3-methyl-1H-indol-1-yl)ethyl]-1-piperazinyl]-N-[3-(1-pyrrolidinyl)propyl]-
CAS Number:
1793053-37-8
Molecular Formula:
C36H42N6O
Molecular Weight:
574.7583
IUPAC Name:
3-cyano-5-[2-[4-[2-(3-methylindol-1-yl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
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)
InChI Key:
PNYRDVBFYVDJJI-UHFFFAOYSA-N
SMILES:
N#Cc1cc(cc(c1)c1ccccc1N1CCN(CC1)CCn1cc(c2c1cccc2)C)C(=O)NCCCN1CCCC1
Properties
Complexity:
935
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
574.342g/mol
Formal Charge:
0
Heavy Atom Count:
43
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
574.773g/mol
Monoisotopic Mass:
574.342g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
67.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.4
Literature
| Title | Journal |
|---|---|
| Discovery and Characterization of a Highly Potent and Selective Aminopyrazoline-Based in Vivo Probe (BAY-598) for the Protein Lysine Methyltransferase SMYD2. | Journal of medicinal chemistry 20160526 |
| LLY-507, a Cell-active, Potent, and Selective Inhibitor of Protein-lysine Methyltransferase SMYD2. | The Journal of biological chemistry 20150529 |
| MJ 9022: correlation between neuroleptic potential and stereotypy. | Current therapeutic research, clinical and experimental 19751101 |
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