Mrv0541 08221314212D          

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M  END
> <DATABASE_ID>
DBSALT000098

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(O)(=O)=O.CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C(C)C=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C29H31N7O.CH4O3S/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36;1-5(2,3)4/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34);1H3,(H,2,3,4)

> <INCHI_KEY>
YLMAHDNUQAMNNX-UHFFFAOYSA-N

> <FORMULA>
C30H35N7O4S

> <MOLECULAR_WEIGHT>
589.708

> <EXACT_MASS>
589.247123333

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8762223304335385

> <JCHEM_AVERAGE_POLARIZABILITY>
55.56341417200711

> <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)pyrimidin-2-yl]amino}phenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide; methanesulfonic acid

> <ALOGPS_LOGP>
3.47

> <JCHEM_LOGP>
4.377673055

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.32912408993107

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.692137931945698

> <JCHEM_PKA_STRONGEST_BASIC>
7.842541637929808

> <JCHEM_POLAR_SURFACE_AREA>
86.28

> <JCHEM_REFRACTIVITY>
148.92929999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000098

> <NAME>
Imatinib mesylate

> <DRUG_DRUGBANK_ID>
DB00619

> <DRUG_NAME>
Imatinib

> <CAS_NUMBER>
220127-57-1

> <UNII>
8A1O1M485B

$$$$