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Ccg-63802

CAS No.:
620112-78-9
Catalog Number:
AG00ECD7
Molecular Formula:
C26H18N4O2S
Molecular Weight:
450.5117
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
5mg
98%
1 week
United States
$157
- +
10mg
98%
1 week
United States
$223
- +
50mg
98%
1 week
United States
$790
- +
100mg
98%
1 week
United States
$1373
- +
Product Description
Catalog Number:
AG00ECD7
Chemical Name:
Ccg-63802
CAS Number:
620112-78-9
Molecular Formula:
C26H18N4O2S
Molecular Weight:
450.5117
MDL Number:
MFCD04190628
IUPAC Name:
(E)-2-(1,3-benzothiazol-2-yl)-3-[9-methyl-2-(3-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
InChI:
InChI=1S/C26H18N4O2S/c1-16-7-5-9-19(13-16)32-24-20(26(31)30-12-6-8-17(2)23(30)29-24)14-18(15-27)25-28-21-10-3-4-11-22(21)33-25/h3-14H,1-2H3/b18-14+
InChI Key:
VFSVKVQMZDJFQX-NBVRZTHBSA-N
SMILES:
N#C/C(=C\c1c(Oc2cccc(c2)C)nc2n(c1=O)cccc2C)/c1nc2c(s1)cccc2
UNII:
339BU4Y35U
Properties
Complexity:
1030  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1  
Exact Mass:
450.115g/mol
Formal Charge:
0
Heavy Atom Count:
33  
Hydrogen Bond Acceptor Count:
6  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
450.516g/mol
Monoisotopic Mass:
450.115g/mol
Rotatable Bond Count:
4  
Topological Polar Surface Area:
107A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.9  
Literature
Title Journal
A comprehensive strategy to discover inhibitors of the translesion synthesis DNA polymerase κ. PloS one 20120101
Reversible, allosteric small-molecule inhibitors of regulator of G protein signaling proteins. Molecular pharmacology 20100901
Properties