Marvin  09301316412D          

 18 19  0  0  0  0            999 V2000
   12.7674   -9.2940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4637   -9.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4637   -7.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6155   -9.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7674   -7.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6155   -7.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3119   -9.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3119   -7.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1601   -7.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1601   -9.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3119  -11.2890    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4637  -11.9540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6155  -11.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7674  -11.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9192  -11.2890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3119   -5.9690    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6469  -12.4408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9819  -11.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  7  2  1  0  0  0  0
  6  3  1  0  0  0  0
  8  3  1  0  0  0  0
  6  5  2  0  0  0  0
 10  7  2  0  0  0  0
 11  7  1  0  0  0  0
  9  8  2  0  0  0  0
 16  8  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 17 11  2  0  0  0  0
 18 11  2  0  0  0  0
M  END
> <ID>
CHEBI:47322

> <NAME>
N-(2-aminoethyl)-5-chloroisoquinoline-8-sulfonamide

> <DEFINITION>
A member of the class of isoquinolines that is isoquinoline-8-sulfonamide which is substituted by chlorine at position 5 and in which the sulfonamide nitrogen is substituted by a 2-aminoethyl group. It is an inhibitor of casein kinase I.

> <STAR>
3

> <SYNONYM>
CKI-7; CKI 7

> <IUPAC_NAME>
N-(2-aminoethyl)-5-chloroisoquinoline-8-sulfonamide

> <FORMULA>
C11H12ClN3O2S

> <MASS>
285.75000

> <MONOISOTOPIC_MASS>
285.03388

> <CHARGE>
0

> <SMILES>
NCCNS(=O)(=O)c1ccc(Cl)c2ccncc12

> <INCHI>
InChI=1S/C11H12ClN3O2S/c12-10-1-2-11(18(16,17)15-6-4-13)9-7-14-5-3-8(9)10/h1-3,5,7,15H,4,6,13H2

> <INCHIKEY>
OGKYMFFYOWUTKV-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
120615-25-0

> <REAXYS_REGISTRY_NUMBER>
13642444

> <CHEMIDPLUS>
120615-25-0

> <DRUGBANK_ACCESSION>
DB03693

> <PDBECHEM_ACCESSION>
CKI

$$$$