Mrv1909 05201914312D          

 30 33  0  0  1  0            999 V2000
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   -1.1633    3.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083    2.3234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7575    0.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5644    0.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1165   -0.1290    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194    1.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6263    1.4402    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673    1.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5223    2.6664    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3069    2.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3069    3.7464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5223    4.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673    4.7859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3984    0.7541    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1536    1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 N   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  2  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
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  4 11  1  0  0  0  0
 12 11  1  6  0  0  0
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 18  5  1  0  0  0  0
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 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14867

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC1=C(C=C(Cl)C(F)=C1[C@@H]1CNC(=O)C1)[C@H](C)N1N=C(C)C2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C20H22ClFN6O2/c1-4-30-18-12(6-13(21)17(22)16(18)11-5-14(29)24-7-11)10(3)28-20-15(9(2)27-28)19(23)25-8-26-20/h6,8,10-11H,4-5,7H2,1-3H3,(H,24,29)(H2,23,25,26)/t10-,11-/m0/s1

> <INCHI_KEY>
ZQPDJCIXJHUERQ-QWRGUYRKSA-N

> <FORMULA>
C20H22ClFN6O2

> <MOLECULAR_WEIGHT>
432.88

> <EXACT_MASS>
432.1476798

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
42.86907445663818

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-4-{3-[(1S)-1-{4-amino-3-methyl-1H-pyrazolo[3,4-d]pyrimidin-1-yl}ethyl]-5-chloro-2-ethoxy-6-fluorophenyl}pyrrolidin-2-one

> <ALOGPS_LOGP>
2.67

> <JCHEM_LOGP>
1.793690322333334

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.372120766053191

> <JCHEM_PKA_STRONGEST_BASIC>
3.5554617870502825

> <JCHEM_POLAR_SURFACE_AREA>
107.94999999999999

> <JCHEM_REFRACTIVITY>
123.54230000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14867

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Parsaclisib

> <SYNONYMS>
INCB050465; Parsaclisib

$$$$