Mrv1909 01152019142D          

 36 40  0  0  0  0            999 V2000
    0.0000    0.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.3289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -0.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -1.7335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -3.3835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -2.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -2.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -4.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    1.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    1.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    0.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    1.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    1.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    2.8039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3426    4.0369    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    3.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6752    2.8809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1232    3.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    4.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8533    2.5678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3382    3.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0328    2.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6973    3.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0026    3.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1822    4.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  9  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
 10  8  1  0  0  0  0
 22  9  1  0  0  0  0
 11 10  1  0  0  0  0
 14 11  1  0  0  0  0
 16 11  1  0  0  0  0
 13 12  1  0  0  0  0
 15 12  1  0  0  0  0
 17 12  1  0  0  0  0
 16 13  1  0  0  0  0
 15 14  1  0  0  0  0
 23 18  2  0  0  0  0
 19 18  1  0  0  0  0
 25 18  1  0  0  0  0
 20 19  2  0  0  0  0
 24 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 27 25  1  0  0  0  0
 27 26  1  0  0  0  0
 30 26  1  0  0  0  0
 28 27  2  0  0  0  0
 29 28  1  0  0  0  0
 30 29  2  0  0  0  0
 34 29  1  0  0  0  0
 32 31  2  0  0  0  0
 33 31  1  0  0  0  0
 35 32  1  0  0  0  0
 34 33  2  0  0  0  0
 36 34  1  0  0  0  0
 36 35  2  0  0  0  0
M  END
> <DATABASE_ID>
DB11526

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC=C(C)C(NC3=NC(=CS3)C3=CN=CC=C3)=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C28H30N6OS/c1-20-5-10-24(16-25(20)31-28-32-26(19-36-28)23-4-3-11-29-17-23)30-27(35)22-8-6-21(7-9-22)18-34-14-12-33(2)13-15-34/h3-11,16-17,19H,12-15,18H2,1-2H3,(H,30,35)(H,31,32)

> <INCHI_KEY>
WJEOLQLKVOPQFV-UHFFFAOYSA-N

> <FORMULA>
C28H30N6OS

> <MOLECULAR_WEIGHT>
498.65

> <EXACT_MASS>
498.220180784

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8759997465531438

> <JCHEM_AVERAGE_POLARIZABILITY>
55.326122360102296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(4-methyl-3-{[4-(pyridin-3-yl)-1,3-thiazol-2-yl]amino}phenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide

> <ALOGPS_LOGP>
4.18

> <JCHEM_LOGP>
4.965440178333333

> <ALOGPS_LOGS>
-5.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.41309989929668

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.123809274703184

> <JCHEM_PKA_STRONGEST_BASIC>
7.84253327028523

> <JCHEM_POLAR_SURFACE_AREA>
73.39000000000001

> <JCHEM_REFRACTIVITY>
147.0007

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.89e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11526

> <DRUG_GROUPS>
investigational; vet_approved

> <GENERIC_NAME>
Masitinib

> <SYNONYMS>
4-((4-METHYLPIPERAZIN-1-YL)METHYL)-N-(4-METHYL-3-((4-PYRIDIN-3-YL-1,3-THIAZOL-2-YL)AMINO)PHENYL)BENZAMIDE; Masitinib

> <INTERNATIONAL_BRANDS>
Kinavet; Masivet

> <SALTS>
Masitinib mesylate

$$$$