Mrv1652310211602372D          

 35 38  0  0  0  0            999 V2000
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   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -3.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -3.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -3.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190   -4.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880   -4.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429   -5.4600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7499   -5.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3020   -5.0184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0049   -6.4162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8118   -6.5877    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9834   -5.7807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6403   -7.3947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6188   -6.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8737   -7.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6807   -7.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2327   -7.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9778   -6.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1708   -6.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0397   -7.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 30 33  1  0  0  0  0
  8 34  1  0  0  0  0
  6 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12836

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC1=NC2=C(C)N=C(C)C=C2N1C1=CC=C(CCNC(=O)NS(=O)(=O)C2=CC=C(C)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H29N5O3S/c1-5-24-29-25-19(4)28-18(3)16-23(25)31(24)21-10-8-20(9-11-21)14-15-27-26(32)30-35(33,34)22-12-6-17(2)7-13-22/h6-13,16H,5,14-15H2,1-4H3,(H2,27,30,32)

> <INCHI_KEY>
HZVLFTCYCLXTGV-UHFFFAOYSA-N

> <FORMULA>
C26H29N5O3S

> <MOLECULAR_WEIGHT>
491.61

> <EXACT_MASS>
491.199110988

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
53.815891725663626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[2-(4-{2-ethyl-4,6-dimethyl-1H-imidazo[4,5-c]pyridin-1-yl}phenyl)ethyl]-1-(4-methylbenzenesulfonyl)urea

> <ALOGPS_LOGP>
4.06

> <JCHEM_LOGP>
2.2658505721415954

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.179628979705143

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.333396944482124

> <JCHEM_PKA_STRONGEST_BASIC>
6.859610217324214

> <JCHEM_POLAR_SURFACE_AREA>
105.97999999999999

> <JCHEM_REFRACTIVITY>
145.76179999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.95e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[2-(4-{2-ethyl-4,6-dimethylimidazo[4,5-c]pyridin-1-yl}phenyl)ethyl]-1-(4-methylbenzenesulfonyl)urea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12836

> <DRUG_GROUPS>
investigational; vet_approved

> <GENERIC_NAME>
Grapiprant

> <SYNONYMS>
Grapiprant

$$$$