Mrv1652310201623312D          

 30 33  0  0  1  0            999 V2000
   -0.2360   -0.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5562    0.1182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1517   -0.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9551   -1.2539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877   -1.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3123   -1.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7469   -1.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5715   -1.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9615   -1.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5269   -2.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7023   -2.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2677   -3.3379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4431   -3.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0531   -2.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2519   -2.3885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1913   -1.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5099   -1.1311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3781   -2.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0061   -0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6161    0.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0508    0.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8754    0.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2653    0.1425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8307   -0.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6608    1.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2708    2.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9338    1.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3878    2.0123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7528    0.9195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1573    1.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  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
  6 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
  5 14  2  0  0  0  0
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  4 16  1  0  0  0  0
 16 17  2  0  0  0  0
 15 18  1  0  0  0  0
  8 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
  2 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12167

> <DATABASE_NAME>
drugbank

> <SMILES>
CO[C@@H](C)CN1C(=O)N(C)C2=C1C1=CC(=CC=C1N=C2)C1=CC(=CN=C1)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C23H26N4O3/c1-14(30-5)13-27-21-18-9-15(16-8-17(11-24-10-16)23(2,3)29)6-7-19(18)25-12-20(21)26(4)22(27)28/h6-12,14,29H,13H2,1-5H3/t14-/m0/s1

> <INCHI_KEY>
ACCFLVVUVBJNGT-AWEZNQCLSA-N

> <FORMULA>
C23H26N4O3

> <MOLECULAR_WEIGHT>
406.486

> <EXACT_MASS>
406.200490713

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
44.33555456957296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-[5-(2-hydroxypropan-2-yl)pyridin-3-yl]-1-[(2S)-2-methoxypropyl]-3-methyl-1H,2H,3H-imidazo[4,5-c]quinolin-2-one

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
2.1220171813333337

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.342664461939531

> <JCHEM_PKA_STRONGEST_BASIC>
4.305489852938418

> <JCHEM_POLAR_SURFACE_AREA>
78.79

> <JCHEM_REFRACTIVITY>
114.4624

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-[5-(2-hydroxypropan-2-yl)pyridin-3-yl]-1-[(2S)-2-methoxypropyl]-3-methylimidazo[4,5-c]quinolin-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12167

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
LY-3023414

> <SYNONYMS>
Samotolisib

$$$$