Mrv1572010011511162D          

 37 40  0  0  0  0            999 V2000
    0.4104   -2.9203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8314   -2.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4104   -1.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8314   -0.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4104   -0.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4104   -0.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8314   -0.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6521   -0.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0626   -0.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8940   -0.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3044   -0.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8940   -1.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0626   -1.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1357   -0.7735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5462   -1.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2619   -1.0786    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8306   -1.8995    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9566   -2.2047    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4104   -1.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8314   -2.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6521   -2.2047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0626   -1.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -1.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3044   -0.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -0.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0626   -0.0579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6521   -0.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3044    0.6578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1358    0.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5462    1.3734    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2619    0.9629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1358    2.0889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3044    2.0889    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3044    2.9203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940    1.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888    2.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  2  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  2  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  2  0  0  0  0
 28 29  1  0  0  0  0
 28 35  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 30 37  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09143

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(C)CN(C[C@@]([H])(C)O1)C1=CC=C(NC(=O)C2=CC=CC(=C2C)C2=CC=C(OC(F)(F)F)C=C2)C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C26H26F3N3O3/c1-16-14-32(15-17(2)34-16)24-12-9-20(13-30-24)31-25(33)23-6-4-5-22(18(23)3)19-7-10-21(11-8-19)35-26(27,28)29/h4-13,16-17H,14-15H2,1-3H3,(H,31,33)/t16-,17+

> <INCHI_KEY>
VZZJRYRQSPEMTK-CALCHBBNSA-N

> <FORMULA>
C26H26F3N3O3

> <MOLECULAR_WEIGHT>
485.507

> <EXACT_MASS>
485.192626198

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
49.90980661840627

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyridin-3-yl}-2-methyl-4'-(trifluoromethoxy)-[1,1'-biphenyl]-3-carboxamide

> <ALOGPS_LOGP>
5.64

> <JCHEM_LOGP>
6.756367518666668

> <ALOGPS_LOGS>
-5.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.212893179004677

> <JCHEM_PKA_STRONGEST_BASIC>
5.4513234436618285

> <JCHEM_POLAR_SURFACE_AREA>
63.69

> <JCHEM_REFRACTIVITY>
125.3365

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyridin-3-yl}-2-methyl-4'-(trifluoromethoxy)-[1,1'-biphenyl]-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09143

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Sonidegib

> <SYNONYMS>
Erismodegib; N-[6-(cis-2,6-dimethylmorpholin-4-yl)pyridin-3-yl]-2-methyl-4'-(trifluoromethoxy)[1,1'-biphenyl]-3-carboxamide; Sonidegib

> <PRODUCTS>
Odomzo

> <SALTS>
Sonidegib phosphate

$$$$