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Mln0905

CAS No.:
1228960-69-7
Catalog Number:
AG009CDH
Molecular Formula:
C24H25F3N6S
Molecular Weight:
486.5557
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
5mg
99%
1 week
United States
$307
- +
10mg
99%
1 week
United States
$480
- +
50mg
99%
1 week
United States
$1404
- +
Product Description
Catalog Number:
AG009CDH
Chemical Name:
Mln0905
CAS Number:
1228960-69-7
Molecular Formula:
C24H25F3N6S
Molecular Weight:
486.5557
MDL Number:
MFCD22683863
IUPAC Name:
2-[[5-[3-(dimethylamino)propyl]-2-methylpyridin-3-yl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione
InChI:
InChI=1S/C24H25F3N6S/c1-14-19(9-15(12-28-14)5-4-8-33(2)3)31-23-29-13-16-10-21(34)30-20-11-17(24(25,26)27)6-7-18(20)22(16)32-23/h6-7,9,11-13H,4-5,8,10H2,1-3H3,(H,30,34)(H,29,31,32)
InChI Key:
CODBZFJPKJDNDT-UHFFFAOYSA-N
SMILES:
CN(CCCc1cnc(c(c1)Nc1ncc2c(n1)c1ccc(cc1NC(=S)C2)C(F)(F)F)C)C
Properties
Complexity:
692  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
486.181g/mol
Formal Charge:
0
Heavy Atom Count:
34  
Hydrogen Bond Acceptor Count:
9  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
486.561g/mol
Monoisotopic Mass:
486.181g/mol
Rotatable Bond Count:
6  
Topological Polar Surface Area:
98.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1  
Literature
Title Journal
Discovery of a potent and orally bioavailable benzolactam-derived inhibitor of Polo-like kinase 1 (MLN0905). Journal of medicinal chemistry 20120112
Properties