Mrv1909 01152019162D          

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    4.1696    2.9811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBSALT001689

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(O)(=O)=O.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.CH4O3S/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;1-5(2,3)4/h3-11,16-17,19H,12-15,18H2,1-2H3,(H,30,35)(H,31,32);1H3,(H,2,3,4)

> <INCHI_KEY>
TXCWBWKVIZGWEQ-UHFFFAOYSA-N

> <FORMULA>
C29H34N6O4S2

> <MOLECULAR_WEIGHT>
594.75

> <EXACT_MASS>
594.208295947

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
75

> <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; methanesulfonic acid

> <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>
0

> <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>
DBSALT001689

> <NAME>
Masitinib mesylate

> <DRUG_DRUGBANK_ID>
DB11526

> <DRUG_NAME>
Masitinib

> <CAS_NUMBER>
1048007-93-7

> <UNII>
ZK89EG3A18

$$$$