Mrv1909 05201915012D          

 25 28  0  0  0  0            999 V2000
    2.2897    0.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7636    1.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9502    1.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4241    1.7267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7114    2.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1853    3.1356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5248    2.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8121    3.4113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6255    3.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9129    4.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7263    4.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0136    5.2337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2523    3.8248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9650    3.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1516    2.9136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0509    2.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3428    1.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0738    1.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7705    1.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7363    2.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0053    2.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3086    2.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2908    0.5994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5084    0.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8124   -0.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  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  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 15  1  0  0  0  0
  7 16  2  0  0  0  0
  2 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_ID>
DB15219

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C2N(C(=O)C(NC3=CC(N)=NC=N3)=C1)C1(CCCCC1)NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H20N6O2/c1-10-7-11(21-13-8-12(18)19-9-20-13)16(25)23-14(10)15(24)22-17(23)5-3-2-4-6-17/h7-9H,2-6H2,1H3,(H,22,24)(H3,18,19,20,21)

> <INCHI_KEY>
HKTBYUWLRDZAJK-UHFFFAOYSA-N

> <FORMULA>
C17H20N6O2

> <MOLECULAR_WEIGHT>
340.387

> <EXACT_MASS>
340.164773908

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
35.85693730002912

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6'-[(6-aminopyrimidin-4-yl)amino]-8'-methyl-2',5'-dihydro-1'H-spiro[cyclohexane-1,3'-imidazo[1,5-a]pyridine]-1',5'-dione

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
0.8229761120000005

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.524454293346116

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.84496335485882

> <JCHEM_PKA_STRONGEST_BASIC>
6.348025604972254

> <JCHEM_POLAR_SURFACE_AREA>
113.24000000000001

> <JCHEM_REFRACTIVITY>
97.63879999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.27e-01 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>
DB15219

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Tomivosertib

> <SYNONYMS>
6'-((6-Amino-4-pyrimidinyl)amino)-8'-methyl-2'H-spiro(cyclohexane-1,3'-imidazo(1,5-a)pyridine)-1',5'-dione; Tomivosertib

> <SALTS>
Tomivosertib hydrochloride

$$$$