Mrv1718001051815262D          

 32 37  0  0  0  0            999 V2000
   -2.4735    3.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7033    2.8115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9331    2.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2288    1.7457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9990    2.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8932    0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057    0.2775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7537   -0.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0086   -1.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8156   -1.2917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3676   -0.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1127    0.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4566   -1.7333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0862    0.8205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4077    3.5817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
  8 14  2  0  0  0  0
 14 15  1  0  0  0  0
  6 15  2  0  0  0  0
 14 16  1  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
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 16 25  2  0  0  0  0
 20 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
  2 32  1  6  0  0  0
M  END
> <DATABASE_ID>
DB06075

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@]1(O)C[C@@H](C1)C1=NC(=C2N1C=CN=C2N)C1=CC=C2C=CC(=NC2=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H23N5O/c1-26(32)14-19(15-26)25-30-22(23-24(27)28-11-12-31(23)25)18-8-7-17-9-10-20(29-21(17)13-18)16-5-3-2-4-6-16/h2-13,19,32H,14-15H2,1H3,(H2,27,28)/t19-,26+

> <INCHI_KEY>
PKCDDUHJAFVJJB-VLZXCDOPSA-N

> <FORMULA>
C26H23N5O

> <MOLECULAR_WEIGHT>
421.504

> <EXACT_MASS>
421.190260381

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
48.0385488511874

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1s,3r)-3-[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclobutan-1-ol

> <ALOGPS_LOGP>
4.32

> <JCHEM_LOGP>
3.4243585999999997

> <ALOGPS_LOGS>
-5.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.753704405662965

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.234654533175313

> <JCHEM_PKA_STRONGEST_BASIC>
5.659124568802227

> <JCHEM_POLAR_SURFACE_AREA>
89.33

> <JCHEM_REFRACTIVITY>
125.39200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
linsitinib

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06075

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Linsitinib

> <SYNONYMS>
Linsitinib

$$$$