Mrv1718001041817522D          

 38 41  0  0  0  0            999 V2000
    1.2083    2.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2188    2.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8279   -5.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0806    4.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7039    4.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2522    3.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1271   -2.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9556   -3.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8063    0.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6313    0.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1455    3.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536    0.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6855   -1.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5579   -2.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5952    1.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3170    4.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5140   -1.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3608    3.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1710   -3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7667    1.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6309    0.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5514    0.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2440    0.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8024    1.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1016    4.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8862    4.5769    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8467    5.1066    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3566    3.5374    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7294   -2.1337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0724   -0.5197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8862    0.8813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2188    1.3663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1893    2.1982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0286    0.5421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5870    1.9011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1925   -4.1281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8064   -4.4712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9994   -4.2997    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  8  7  2  0  0  0  0
 10  9  1  0  0  0  0
 15  1  1  0  0  0  0
 16  5  1  0  0  0  0
 16 11  2  0  0  0  0
 17  7  1  0  0  0  0
 17 13  1  0  0  0  0
 18  6  2  0  0  0  0
 18 11  1  0  0  0  0
 19  8  1  0  0  0  0
 19 14  2  0  0  0  0
 20 12  1  0  0  0  0
 20 15  2  0  0  0  0
 21 12  2  0  0  0  0
 22  9  2  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 21  1  0  0  0  0
 25 16  1  0  0  0  0
 26 25  1  0  0  0  0
 27 25  1  0  0  0  0
 28 25  1  0  0  0  0
 29 14  1  0  0  0  0
 29 17  2  0  0  0  0
 30 13  1  0  0  0  0
 30 23  1  0  0  0  0
 31 10  2  0  0  0  0
 32  2  1  0  0  0  0
 32 22  1  0  0  0  0
 32 31  1  0  0  0  0
 33 15  1  0  0  0  0
 33 18  1  0  0  0  0
 33 24  1  0  0  0  0
 34 23  2  0  0  0  0
 35 24  2  0  0  0  0
 38  3  1  0  0  0  0
 38 19  1  0  0  0  0
 38 36  2  0  0  0  0
 38 37  2  0  0  0  0
M  END
> <DATABASE_ID>
DB11863

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1N=CC=C1C1=C(C)N(C2=CC=CC(=C2)C(F)(F)F)C(=O)C(=C1)C(=O)NCC1=NC=C(C=C1)S(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H22F3N5O4S/c1-15-20(22-9-10-31-32(22)2)12-21(23(34)30-13-17-7-8-19(14-29-17)38(3,36)37)24(35)33(15)18-6-4-5-16(11-18)25(26,27)28/h4-12,14H,13H2,1-3H3,(H,30,34)

> <INCHI_KEY>
QNQZWEGMKJBHEM-UHFFFAOYSA-N

> <FORMULA>
C25H22F3N5O4S

> <MOLECULAR_WEIGHT>
545.54

> <EXACT_MASS>
545.134459871

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
52.245423069141

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(5-methanesulfonylpyridin-2-yl)methyl]-6-methyl-5-(1-methyl-1H-pyrazol-5-yl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-1,2-dihydropyridine-3-carboxamide

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
1.2747350296666675

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.108446162091713

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.167499545032994

> <JCHEM_PKA_STRONGEST_BASIC>
2.0022474581199607

> <JCHEM_POLAR_SURFACE_AREA>
114.25999999999999

> <JCHEM_REFRACTIVITY>
146.40060000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.75e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(5-methanesulfonylpyridin-2-yl)methyl]-6-methyl-5-(2-methylpyrazol-3-yl)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11863

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Alvelestat

> <SYNONYMS>
Alvelestat

$$$$