Mrv1572011111514322D          

 30 33  0  0  0  0            999 V2000
    1.1616    0.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7450    0.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1616   -0.3276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5782    0.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5782    1.4224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7450    1.4224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2672   -1.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4471   -1.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2672   -0.3276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9818   -1.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6962   -1.1526    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9818   -2.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6962   -2.8026    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2672   -2.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4471   -2.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1616   -1.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8761   -1.5651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6962    1.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9818    0.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4108    0.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4108    0.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6962   -0.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9818    0.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2672    1.3223    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1252    1.3223    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.1148    2.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5314    2.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5419    1.2088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1252    1.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9117    2.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  4  1  1  0  0  0  0
  6  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
 16  3  1  0  0  0  0
 27  6  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  9  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16  8  1  0  0  0  0
 23  9  1  0  0  0  0
 10 12  2  0  0  0  0
 11 10  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 17 16  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 23  2  0  0  0  0
 24 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  2  0  0  0  0
 23 22  1  0  0  0  0
 26 27  1  0  0  0  0
 26 30  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05239

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1(CN(C1)C(=O)C1=C(NC2=C(F)C=C(I)C=C2)C(F)=C(F)C=C1)[C@@H]1CCCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,17,26-27,30H,1-3,8,10-11H2/t17-/m0/s1

> <INCHI_KEY>
BSMCAPRUBJMWDF-KRWDZBQOSA-N

> <FORMULA>
C21H21F3IN3O2

> <MOLECULAR_WEIGHT>
531.318

> <EXACT_MASS>
531.06306

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
44.75409468262012

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]benzoyl}-3-[(2S)-piperidin-2-yl]azetidin-3-ol

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
5.035852919333333

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.013990403643238

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.36597643020897

> <JCHEM_PKA_STRONGEST_BASIC>
9.757756959676243

> <JCHEM_POLAR_SURFACE_AREA>
64.6

> <JCHEM_REFRACTIVITY>
115.84740000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]benzoyl}-3-[(2S)-piperidin-2-yl]azetidin-3-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05239

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Cobimetinib

> <SYNONYMS>
Cobimetinib

> <PRODUCTS>
Cotellic

> <SALTS>
Cobimetinib fumarate

$$$$