Mrv1652310201623222D          

 34 38  0  0  0  0            999 V2000
    4.2559   -1.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0677   -0.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3072   -0.1791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3763    0.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1795    0.8313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6068    0.1255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4994    1.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3179    1.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0007    2.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7519    1.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8210    2.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0605    2.3241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    1.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9486    0.9939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6970    1.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659    0.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4541    0.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429    1.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6118    2.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2082    2.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4230    3.1929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1797    3.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085    3.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7629    1.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1712    0.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9792    0.9087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0702    1.7286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3185    2.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7871    2.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3787    2.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1954    1.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5039    2.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2160    2.1286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5087    3.3703    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  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
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 12 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12108

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)N1N=C(C)N=C1C1=CN2CCOC3=CC(=CC=C3C2=N1)C1=CN(N=C1)C(C)(C)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H28N8O2/c1-14(2)32-22(27-15(3)29-32)19-13-30-8-9-34-20-10-16(6-7-18(20)21(30)28-19)17-11-26-31(12-17)24(4,5)23(25)33/h6-7,10-14H,8-9H2,1-5H3,(H2,25,33)

> <INCHI_KEY>
BEUQXVWXFDOSAQ-UHFFFAOYSA-N

> <FORMULA>
C24H28N8O2

> <MOLECULAR_WEIGHT>
460.542

> <EXACT_MASS>
460.233522174

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
51.72612134953242

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-2-(4-{4-[3-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-9-oxa-3,6-diazatricyclo[8.4.0.0^{2,6}]tetradeca-1(14),2,4,10,12-pentaen-12-yl}-1H-pyrazol-1-yl)propanamide

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
2.670669755333334

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.685550934163114

> <JCHEM_PKA_STRONGEST_BASIC>
3.8897814430868745

> <JCHEM_POLAR_SURFACE_AREA>
118.67

> <JCHEM_REFRACTIVITY>
171.2578

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{4-[4-(2-isopropyl-5-methyl-1,2,4-triazol-3-yl)-9-oxa-3,6-diazatricyclo[8.4.0.0^{2,6}]tetradeca-1(14),2,4,10,12-pentaen-12-yl]pyrazol-1-yl}-2-methylpropanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12108

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Taselisib

> <SYNONYMS>
Taselisib

$$$$