Mrv1909 10081919472D          

 31 34  0  0  0  0            999 V2000
    1.1270   -5.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -4.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -3.8868    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -3.8868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -3.8868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -3.0618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -2.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -1.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.4118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    0.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.8882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    3.1257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    3.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    3.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    3.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    4.3632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849    3.1257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    2.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    1.8882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    1.8882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    0.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 28  1  0  0  0  0
 24 29  2  0  0  0  0
 17 29  1  0  0  0  0
 15 30  1  0  0  0  0
 30 31  2  0  0  0  0
 12 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15499

> <DATABASE_NAME>
drugbank

> <SMILES>
CCS(=O)(=O)N1CCN(CC1)C1=CC=C(NC2=NC=C(C(N)=O)C(NC3CC3)=N2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H27N7O3S/c1-2-31(29,30)27-11-9-26(10-12-27)16-7-5-15(6-8-16)24-20-22-13-17(18(21)28)19(25-20)23-14-3-4-14/h5-8,13-14H,2-4,9-12H2,1H3,(H2,21,28)(H2,22,23,24,25)

> <INCHI_KEY>
BGLPECHZZQDNCD-UHFFFAOYSA-N

> <FORMULA>
C20H27N7O3S

> <MOLECULAR_WEIGHT>
445.54

> <EXACT_MASS>
445.189608931

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
47.74458815010516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(cyclopropylamino)-2-({4-[4-(ethanesulfonyl)piperazin-1-yl]phenyl}amino)pyrimidine-5-carboxamide

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
1.3879815013333334

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.453935030983649

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.39064304805746

> <JCHEM_PKA_STRONGEST_BASIC>
4.332915245623114

> <JCHEM_POLAR_SURFACE_AREA>
133.55

> <JCHEM_REFRACTIVITY>
121.1747

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-[1,2,4]triazino[3,4-a]phthalazin-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15499

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Cerdulatinib

> <SYNONYMS>
4-(cyclopropylamino)-2-((4-(4-(ethanesulfonyl)piperazin-1-yl)phenyl)amino)pyrimidine-5-carboxamide; 5-pyrimidinecarboxamide, 4-(cyclopropylamino)-2-((4-(4-(ethylsulfonyl)-1-piperazinyl)phenyl)amino)-; Cerdulatinib

$$$$