Mrv1718001161914592D          

 40 44  0  0  1  0            999 V2000
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   -0.5837   -1.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8212   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.0165    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    0.7310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    1.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    2.1599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    4.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    4.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    5.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2413    5.7323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0667   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0666   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3521   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3521   -3.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0666   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7811   -3.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7811   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6377   -3.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0666   -4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4956   -3.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4956   -2.3478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3160   -4.0842    0.0000 O   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
  2  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 15 16  1  0  0  0  0
  8 16  2  0  0  0  0
  5 17  1  1  0  0  0
 17 18  1  0  0  0  0
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 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
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 27 28  3  0  0  0  0
 13 29  1  0  0  0  0
 29 30  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
 30 35  1  0  0  0  0
 34 38  1  0  0  0  0
 32 36  1  0  0  0  0
 31 32  1  0  0  0  0
 30 31  1  0  0  0  0
 35 39  1  0  0  0  0
 38 40  1  0  0  0  0
 33 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02210

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1CC[C@H](C[C@@H]1C1=NC2=CC(OC3OC(O)C(O)C(CO)C3O)=CC=C2N1)NC(=O)NC1=CC=C(C=C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C27H32N6O7/c1-33-9-8-16(30-27(38)29-15-4-2-14(12-28)3-5-15)10-21(33)24-31-19-7-6-17(11-20(19)32-24)39-26-23(36)18(13-34)22(35)25(37)40-26/h2-7,11,16,18,21-23,25-26,34-37H,8-10,13H2,1H3,(H,31,32)(H2,29,30,38)/t16-,18?,21-,22?,23?,25?,26?/m1/s1

> <INCHI_KEY>
YIUVPXXYLWJOGQ-DGXOACPJSA-N

> <FORMULA>
C27H32N6O7

> <MOLECULAR_WEIGHT>
552.588

> <EXACT_MASS>
552.233247394

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
57.829867640784386

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(4-cyanophenyl)-3-[(2R,4R)-1-methyl-2-(5-{[3,5,6-trihydroxy-4-(hydroxymethyl)oxan-2-yl]oxy}-1H-1,3-benzodiazol-2-yl)piperidin-4-yl]urea

> <ALOGPS_LOGP>
0.77

> <JCHEM_LOGP>
-0.0316605693333331

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.798671878077059

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.171595480274798

> <JCHEM_PKA_STRONGEST_BASIC>
6.531471044104991

> <JCHEM_POLAR_SURFACE_AREA>
196.21999999999997

> <JCHEM_REFRACTIVITY>
142.34240000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-cyanophenyl)-3-[(2R,4R)-1-methyl-2-(5-{[3,5,6-trihydroxy-4-(hydroxymethyl)oxan-2-yl]oxy}-1H-1,3-benzodiazol-2-yl)piperidin-4-yl]urea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02210

> <NAME>
Glasdegib M5

$$$$