Mrv1909 12281917482D          

 35 39  0  0  0  0            999 V2000
   -0.3476   -0.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369   -0.0874    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9218   -0.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7468   -0.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1593   -0.0403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7468    0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1593    1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9842    1.3885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3967    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2216    2.1030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6341    2.8175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6342    1.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9842    2.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3967    0.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9843   -0.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4370   -1.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6919   -2.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3475   -1.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0620   -1.5799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7765   -1.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4909   -1.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4909   -2.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2053   -2.8174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9198   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6342   -2.8175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9198   -1.5800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2054   -1.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7765   -0.3424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0621    0.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0621    0.8949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7766    1.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7766    2.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0621    2.5449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3477    2.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3477    1.3075    0.0000 C   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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  1  0  0  0
  9 13  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  5  1  0  0  0  0
 16  3  2  0  0  0  0
 16 17  1  0  0  0  0
 18 16  1  0  0  0  0
  1 18  1  0  0  0  0
 18 19  2  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
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 21  2  0  0  0  0
 20 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 30  1  0  0  0  0
 29  1  2  0  0  0  0
M  END
> <DATABASE_ID>
DB12180

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H](O)C(=O)N1CCN(CC2=C(C)C3=NC(=NC(N4CCOCC4)=C3S2)C2=CN=C(N)N=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C23H30N8O3S/c1-14-17(13-29-3-5-31(6-4-29)22(33)15(2)32)35-19-18(14)27-20(16-11-25-23(24)26-12-16)28-21(19)30-7-9-34-10-8-30/h11-12,15,32H,3-10,13H2,1-2H3,(H2,24,25,26)/t15-/m0/s1

> <INCHI_KEY>
YOVVNQKCSKSHKT-HNNXBMFYSA-N

> <FORMULA>
C23H30N8O3S

> <MOLECULAR_WEIGHT>
498.601

> <EXACT_MASS>
498.216157556

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.36809442638715933

> <JCHEM_AVERAGE_POLARIZABILITY>
53.980495273896125

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-(4-{[2-(2-aminopyrimidin-5-yl)-7-methyl-4-(morpholin-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl}piperazin-1-yl)-2-hydroxypropan-1-one

> <JCHEM_LOGP>
1.521232220666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.814023120445619

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.47243844468973

> <JCHEM_PKA_STRONGEST_BASIC>
6.76499090747666

> <JCHEM_POLAR_SURFACE_AREA>
133.82999999999998

> <JCHEM_REFRACTIVITY>
146.11419999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{[(2S)-1-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-5-carbamimidamido-2-[2-(methylamino)acetamido]pentanamido]-3-methylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-3-(3H-imidazol-4-yl)propanoyl]pyrrolidin-2-yl]formamido}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12180

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Apitolisib

> <SYNONYMS>
Apitolisib; Apitolisibum

$$$$