Mrv1909 03082014512D          

 34 38  0  0  1  0            999 V2000
   -3.8012   -0.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2491    0.3314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4422    0.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8901    0.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0832    0.6015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5311    1.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2758    1.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8279    1.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5729    2.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1250    3.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9319    2.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1869    2.0977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9938    1.9262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5459    2.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2488    1.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7639    0.4741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2488   -0.1933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0334    0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0334    0.8866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7479    1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4623    0.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4623    0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7479   -0.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7479   -1.1759    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1768    1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2631    2.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0700    2.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4056    3.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4825    1.5766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9305    0.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6348    1.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8898    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2340    2.6123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7861    1.9992    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  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
 13 12  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 12 31  1  0  0  0  0
  8 31  1  0  0  0  0
 31 32  2  0  0  0  0
  9 33  1  0  0  0  0
 33 34  2  0  0  0  0
  6 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15639

> <DATABASE_NAME>
drugbank

> <SMILES>
COCCOC1=CC2=C(C=CN([C@H](C)C3=NN=C4N3C=C(C=C4F)C3=CN(C)N=C3)C2=O)N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H22FN7O3/c1-14(30-5-4-20-18(23(30)32)9-17(11-25-20)34-7-6-33-3)21-27-28-22-19(24)8-15(13-31(21)22)16-10-26-29(2)12-16/h4-5,8-14H,6-7H2,1-3H3/t14-/m1/s1

> <INCHI_KEY>
DWHXUGDWKAIASB-CQSZACIVSA-N

> <FORMULA>
C23H22FN7O3

> <MOLECULAR_WEIGHT>
463.473

> <EXACT_MASS>
463.176815759

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.7781765778796155

> <JCHEM_AVERAGE_POLARIZABILITY>
47.60542640515411

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(1R)-1-[8-fluoro-6-(1-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-(2-methoxyethoxy)-5,6-dihydro-1,6-naphthyridin-5-one

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
0.7692908156666654

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.860200200554381

> <JCHEM_POLAR_SURFACE_AREA>
99.67

> <JCHEM_REFRACTIVITY>
136.0193

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(1R)-1-[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-(2-methoxyethoxy)-1,6-naphthyridin-5-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15639

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
AMG-337

$$$$