Mrv1909 12232015592D          

 43 46  0  0  0  0            999 V2000
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    1.5547    3.9911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7478    4.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1957    3.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4507    2.7649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014    2.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4604    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5025   -0.4721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0545   -1.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8615   -0.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7996   -1.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536    1.3672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6112    3.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8662    4.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6731    4.6772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2252    4.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0321    4.2357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9702    3.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5223    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3141    5.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4928    4.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5691    5.9034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3760    6.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2720    7.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2801    7.9142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0251    8.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0870    7.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
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  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
  6 17  1  0  0  0  0
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 26 27  2  0  0  0  0
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 29 30  1  0  0  0  0
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 35 37  1  0  0  0  0
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 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16390

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(NC2=NC=C(C(=O)OC(C)C)C(=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/C32H39N7O4/c1-9-29(40)34-24-16-25(28(42-8)17-27(24)38(6)15-14-37(4)5)35-32-33-18-22(31(41)43-20(2)3)30(36-32)23-19-39(7)26-13-11-10-12-21(23)26/h9-13,16-20H,1,14-15H2,2-8H3,(H,34,40)(H,33,35,36)

> <INCHI_KEY>
AZSRSNUQCUDCGG-UHFFFAOYSA-N

> <FORMULA>
C32H39N7O4

> <MOLECULAR_WEIGHT>
585.709

> <EXACT_MASS>
585.306352764

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.128374130255679

> <JCHEM_AVERAGE_POLARIZABILITY>
64.19918691453712

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propan-2-yl 2-[(4-{[2-(dimethylamino)ethyl](methyl)amino}-2-methoxy-5-(prop-2-enamido)phenyl)amino]-4-(1-methyl-1H-indol-3-yl)pyrimidine-5-carboxylate

> <ALOGPS_LOGP>
4.92

> <JCHEM_LOGP>
5.263841432666669

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.190524990761348

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.784881931894954

> <JCHEM_PKA_STRONGEST_BASIC>
8.867335823164389

> <JCHEM_POLAR_SURFACE_AREA>
113.85

> <JCHEM_REFRACTIVITY>
171.51619999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isopropyl 2-[(4-{[2-(dimethylamino)ethyl](methyl)amino}-2-methoxy-5-(prop-2-enamido)phenyl)amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16390

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Mobocertinib

> <SYNONYMS>
Mobocertinib

> <PRODUCTS>
Exkivity

> <INTERNATIONAL_BRANDS>
Exkivity

> <SALTS>
Mobocertinib succinate

$$$$