Mrv1909 07152217452D          

 31 36  0  0  0  0            999 V2000
    3.1505    1.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446    1.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1505    2.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7238    1.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8269    1.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1137    1.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4008    1.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4008    0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3168    0.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3168   -0.7270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0300   -1.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0300   -1.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7477   -2.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4607   -1.9666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4607   -1.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7477   -0.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7477    0.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0300    0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0300    1.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7477    1.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7477    2.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0300    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3168    2.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3168    1.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2298   -0.8668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7238   -1.5520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2298   -2.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4768   -2.9827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1137    0.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8269    0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8269    2.1578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 16 11  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 18 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
 23 24  1  0  0  0  0
 19 24  2  0  0  0  0
  9 18  1  0  0  0  0
 15 25  2  0  0  0  0
 26 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 14 27  1  0  0  0  0
  8 29  2  0  0  0  0
 30 29  1  0  0  0  0
  5 30  2  0  0  0  0
  2 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16828

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1(CCC1)C1=CC=C(C=C1)C1=NC2=C(C=C1C1=CC=CC=C1)C1=NNC(=O)N1C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C25H21N5O/c26-25(12-4-13-25)18-9-7-17(8-10-18)22-19(16-5-2-1-3-6-16)15-20-21(27-22)11-14-30-23(20)28-29-24(30)31/h1-3,5-11,14-15H,4,12-13,26H2,(H,29,31)

> <INCHI_KEY>
ULDXWLCXEDXJGE-UHFFFAOYSA-N

> <FORMULA>
C25H21N5O

> <MOLECULAR_WEIGHT>
407.477

> <EXACT_MASS>
407.174610316

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.988262140347393

> <JCHEM_AVERAGE_POLARIZABILITY>
44.90429393223792

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-[4-(1-aminocyclobutyl)phenyl]-9-phenyl-2H,3H-[1,2,4]triazolo[3,4-f]1,6-naphthyridin-3-one

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
3.929139705284515

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.926550126828074

> <JCHEM_PKA_STRONGEST_BASIC>
9.308915260385518

> <JCHEM_POLAR_SURFACE_AREA>
83.61

> <JCHEM_REFRACTIVITY>
119.6071

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-[4-(1-aminocyclobutyl)phenyl]-9-phenyl-2H-[1,2,4]triazolo[3,4-f]1,6-naphthyridin-3-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16828

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
MK-2206

> <SYNONYMS>
1,2,4-Triazolo(3,4-f)(1,6)naphthyridin-3(2H)-one, 8-(4-(1-aminocyclobutyl)phenyl)-9-phenyl-; 8-(4-(1-aminocyclobutyl)phenyl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3(2H)-one; MK-2206 free base

> <SALTS>
MK-2206 dihydrochloride; MK-2206 monohydrochloride

$$$$