Mrv1652308021716522D          

 33 35  0  0  0  0            999 V2000
    1.9710   -2.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6917   -2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.7930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0998   -2.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2749   -1.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4500   -1.4891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0332   -0.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4500   -0.0564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0332    0.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4500    1.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2749    1.3762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6917    2.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5165    2.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5165    1.2633    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5165    2.9217    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3414    2.0882    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2749    2.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4500    2.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0332    2.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2083    0.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2083   -0.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0332   -0.0564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4500   -0.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2748   -0.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6916   -1.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5165   -1.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5165   -0.6642    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5165   -2.3140    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3414   -1.4891    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2748   -2.2098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4500   -2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0332   -1.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2083   -0.7771    0.0000 N   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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  2  0  0  0  0
 10 11  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 33  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 32  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
> <DATABASE_ID>
DB13874

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(O)CNC1=NC(=NC(NC2=CC(=NC=C2)C(F)(F)F)=N1)C1=NC(=CC=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C19H17F6N7O/c1-17(2,33)9-27-15-30-14(11-4-3-5-12(29-11)18(20,21)22)31-16(32-15)28-10-6-7-26-13(8-10)19(23,24)25/h3-8,33H,9H2,1-2H3,(H2,26,27,28,30,31,32)

> <INCHI_KEY>
DYLUUSLLRIQKOE-UHFFFAOYSA-N

> <FORMULA>
C19H17F6N7O

> <MOLECULAR_WEIGHT>
473.383

> <EXACT_MASS>
473.139877173

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
41.40651764354215

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-1-({4-[6-(trifluoromethyl)pyridin-2-yl]-6-{[2-(trifluoromethyl)pyridin-4-yl]amino}-1,3,5-triazin-2-yl}amino)propan-2-ol

> <ALOGPS_LOGP>
4.25

> <JCHEM_LOGP>
4.586206418333333

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.293808546973825

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.370991498413542

> <JCHEM_PKA_STRONGEST_BASIC>
3.8184734117347268

> <JCHEM_POLAR_SURFACE_AREA>
108.74000000000001

> <JCHEM_REFRACTIVITY>
118.37160000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-1-({4-[6-(trifluoromethyl)pyridin-2-yl]-6-{[2-(trifluoromethyl)pyridin-4-yl]amino}-1,3,5-triazin-2-yl}amino)propan-2-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13874

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Enasidenib

> <SYNONYMS>
2-Methyl-1-(4-(6-(trifluoromethyl)pyridin-2-yl)-6-(2-(trifluoromethyl)pyridin-4-ylamino)-1,3,5-triazin-2-ylamino)propan-2-ol; Enasidenib

> <PRODUCTS>
Idhifa

> <SALTS>
Enasidenib mesylate

$$$$