Mrv1718009151814042D          

 35 39  0  0  0  0            999 V2000
   -0.0118   -1.6427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0167   -0.8177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7303   -0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4442   -0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4394   -1.6511    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7205   -2.0622    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1404   -0.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4281   -0.8255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4224   -1.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1330   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8510   -1.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8478   -0.8319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7010    2.0651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7058    2.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4194    3.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1286    2.8817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1286    2.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4097    1.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0203    1.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0141    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7236    0.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4351    0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4366    1.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7264    2.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7257    2.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8510    3.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1479    0.4052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1235   -2.8852    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015   -2.0552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7302   -2.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4483   -3.2928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0167   -3.2978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4336   -1.0636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0218   -1.4063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  2  3  1  0  0  0  0
  9 10  2  0  0  0  0
 19 20  2  0  0  0  0
  3  4  2  0  0  0  0
 20 21  1  0  0  0  0
 10 11  1  0  0  0  0
 21 22  2  0  0  0  0
  4  5  1  0  0  0  0
 22 23  1  0  0  0  0
 11 12  2  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 12  7  1  0  0  0  0
 24 25  1  0  0  0  0
 19 13  1  0  0  0  0
 13 14  1  0  0  0  0
 16 26  1  0  0  0  0
  5  6  1  0  0  0  0
 22 27  1  0  0  0  0
 27  7  1  0  0  0  0
 10 28  1  0  0  0  0
  1  2  1  0  0  0  0
  9 29  1  0  0  0  0
  1 29  1  1  0  0  0
  7  8  2  0  0  0  0
  6 30  1  1  0  0  0
  1  6  1  0  0  0  0
 30 31  1  0  0  0  0
  8  9  1  0  0  0  0
 30 32  2  0  0  0  0
 13 18  1  0  0  0  0
  2 33  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  1  0  0  0
  2 35  1  1  0  0  0
M  END
> <DATABASE_ID>
DB06347

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12C[C@@]([H])(C=C1)[C@@H]([C@@H]2NC1=C(F)C=NC(NC2=CC=C(N3CCN(C)CC3)C(C)=C2)=N1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H30FN7O/c1-14-11-17(5-6-19(14)32-9-7-31(2)8-10-32)28-24-27-13-18(25)23(30-24)29-21-16-4-3-15(12-16)20(21)22(26)33/h3-6,11,13,15-16,20-21H,7-10,12H2,1-2H3,(H2,26,33)(H2,27,28,29,30)/t15-,16+,20+,21-/m1/s1

> <INCHI_KEY>
KSOVGRCOLZZTPF-QMKUDKLTSA-N

> <FORMULA>
C24H30FN7O

> <MOLECULAR_WEIGHT>
451.55

> <EXACT_MASS>
451.249586777

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
48.424808770911085

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3R,4R)-3-[(5-fluoro-2-{[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
2.5997252636666666

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.550113911854336

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.792089758510485

> <JCHEM_PKA_STRONGEST_BASIC>
7.864498929159734

> <JCHEM_POLAR_SURFACE_AREA>
99.41

> <JCHEM_REFRACTIVITY>
130.054

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3R,4R)-3-[(5-fluoro-2-{[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06347

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Cenisertib

> <SYNONYMS>
Cenisertib

> <SALTS>
Cenisertib benzoate

$$$$