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Lck Inhibitor

CAS No.:
847950-09-8
Catalog Number:
AG00G3OV
Molecular Formula:
C31H30N8O
Molecular Weight:
530.6229
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
5mg
98%
1 week
United States
$254
- +
10mg
98%
1 week
United States
$371
- +
50mg
98%
1 week
United States
$1316
- +
100mg
98%
1 week
United States
$2440
- +
Product Description
Catalog Number:
AG00G3OV
Chemical Name:
Lck Inhibitor
CAS Number:
847950-09-8
Molecular Formula:
C31H30N8O
Molecular Weight:
530.6229
MDL Number:
MFCD18782603
IUPAC Name:
9-(2,6-dimethylphenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one
InChI:
InChI=1S/C31H30N8O/c1-20-7-6-8-21(2)27(20)39-29(40)24-19-32-30(35-28(24)38-26-10-5-4-9-25(26)34-31(38)39)33-22-11-13-23(14-12-22)37-17-15-36(3)16-18-37/h4-14,19H,15-18H2,1-3H3,(H,32,33,35)
InChI Key:
BHJJWVDKNXABFS-UHFFFAOYSA-N
SMILES:
CN1CCN(CC1)c1ccc(cc1)Nc1ncc2c(n1)n1c3ccccc3nc1n(c2=O)c1c(C)cccc1C
Properties
Complexity:
879  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
530.254g/mol
Formal Charge:
0
Heavy Atom Count:
40  
Hydrogen Bond Acceptor Count:
7  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
530.636g/mol
Monoisotopic Mass:
530.254g/mol
Rotatable Bond Count:
4  
Topological Polar Surface Area:
82.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.2  
Literature
Title Journal
Structure-based design of novel 2-amino-6-phenyl-pyrimido[5',4':5,6]pyrimido[1,2-a]benzimidazol-5(6H)-ones as potent and orally active inhibitors of lymphocyte specific kinase (Lck): synthesis, SAR, and in vivo anti-inflammatory activity. Journal of medicinal chemistry 20080327
Properties