619
  Mrv0541 02231214492D          

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    2.3645   -2.4751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2224    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    3.3001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    3.3001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0791    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6500   -3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6515    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5080    4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    4.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3645    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  9  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB00619

> <DATABASE_NAME>
drugbank

> <SMILES>
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/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/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)

> <INCHI_KEY>
KTUFNOKKBVMGRW-UHFFFAOYSA-N

> <FORMULA>
C29H31N7O

> <MOLECULAR_WEIGHT>
493.6027

> <EXACT_MASS>
493.259008649

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8762223304335385

> <JCHEM_AVERAGE_POLARIZABILITY>
55.53855400515704

> <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

> <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>
16.329124089931074

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.692137931945702

> <JCHEM_PKA_STRONGEST_BASIC>
7.842541637929808

> <JCHEM_POLAR_SURFACE_AREA>
86.28000000000002

> <JCHEM_REFRACTIVITY>
148.92929999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00619

> <SECONDARY_ACCESSION_NUMBERS>
APRD01028; EXPT02967; DB03261

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Imatinib

> <SYNONYMS>
Imatinib; Imatinibum; α-(4-methyl-1-piperazinyl)-3'-((4-(3-pyridyl)-2-pyrimidinyl)amino)-p-toluidide

> <PRODUCTS>
Ach-imatinib; Apo-imatinib; Gleevec; Glivec; Imatinib; Imatinib Accord; Imatinib Actavis; Imatinib Koanaa; Imatinib Medac; Imatinib Mesylate; Imatinib Teva; Imatinib Teva B.V.; Imatinib mesylate; Imatinib mesylate 400 mg; Jamp Imatinib; Mint-imatinib; Mylan-imatinib; Nat-imatinib; PMS-imatinib; Sandoz Imatinib; Taro-imatinib; Teva-imatinib

> <INTERNATIONAL_BRANDS>
Celonib; Enliven; Imatib; Mesylonib; Mitinab; Plivatinib; Shantinib

> <SALTS>
Imatinib mesylate

$$$$