Mrv1572011181512242D          

 37 40  0  0  0  0            999 V2000
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   -2.9117   -1.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4854   -1.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1943    0.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1943    0.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7680   -1.5866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5276    1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7892    2.1521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6078    2.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8611    1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1564    2.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9667    2.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2199    1.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6713    1.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6583   -1.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3672   -1.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3672   -0.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6583    0.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0591   -0.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6583    0.8862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6583   -2.4053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0591   -2.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0845    0.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7935   -1.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5108   -1.5866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5108   -2.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0591    1.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7680    0.8862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2199   -1.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2997    2.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 18  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
 18 24  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 26  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 32  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 36  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
M  END
> <DATABASE_ID>
DB09330

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(NC2=NC=CC(=N2)C2=CN(C)C3=C2C=CC=C3)C=C(NC(=O)C=C)C(=C1)N(C)CCN(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32)

> <INCHI_KEY>
DUYJMQONPNNFPI-UHFFFAOYSA-N

> <FORMULA>
C28H33N7O2

> <MOLECULAR_WEIGHT>
499.619

> <EXACT_MASS>
499.269573331

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
56.842801876431494

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-4-methoxy-5-{[4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino}phenyl)prop-2-enamide

> <ALOGPS_LOGP>
4.47

> <JCHEM_LOGP>
4.486981489333335

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.223932344575143

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.644238757745772

> <JCHEM_PKA_STRONGEST_BASIC>
8.867831669147341

> <JCHEM_POLAR_SURFACE_AREA>
87.54999999999998

> <JCHEM_REFRACTIVITY>
150.32349999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-4-methoxy-5-{[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino}phenyl)prop-2-enamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09330

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Osimertinib

> <SYNONYMS>
Mereletinib; N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-4-methoxy-5-{[4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino}phenyl)prop-2-enamide; Osimertinib; Osimertinibum

> <PRODUCTS>
Tagrisso

> <SALTS>
Osimertinib mesylate

$$$$