Mrv1909 05072115042D          

 29 33  0  0  1  0            999 V2000
   -2.1884   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1884   -1.0312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9029   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9029   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1884   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4739   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4739   -1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7594   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7594   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0449    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0449    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7594    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7594    2.2687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0449    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6695    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4541    2.5236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9390    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4541    1.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6695    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6695   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6695   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3839   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9142   -0.8117    0.0000 S   0  0  1  0  0  0  0  0  0  0  0  0
    2.6553   -1.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5223   -0.1068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9029   -0.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018   -2.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9142   -2.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0449   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 17 16  1  0  0  0  0
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 19 18  1  0  0  0  0
 15 19  2  0  0  0  0
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 10 20  2  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
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  1  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 22 28  1  0  0  0  0
 21 29  2  0  0  0  0
  8 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14917

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H]1COCCN1C1=NC(=NC(=C1)C1(CC1)[S@](C)(=N)=O)C1=CN=CC2=C1C=CN2

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N6O2S/c1-13-12-28-8-7-26(13)18-9-17(20(4-5-20)29(2,21)27)24-19(25-18)15-10-22-11-16-14(15)3-6-23-16/h3,6,9-11,13,21,23H,4-5,7-8,12H2,1-2H3/t13-,29-/m1/s1

> <INCHI_KEY>
DTTJKLNXNZAVSM-JYCIKRDWSA-N

> <FORMULA>
C20H24N6O2S

> <MOLECULAR_WEIGHT>
412.51

> <EXACT_MASS>
412.168145211

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.99653117762309

> <JCHEM_AVERAGE_POLARIZABILITY>
43.095670678475585

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(R)-imino(methyl)(1-{6-[(3R)-3-methylmorpholin-4-yl]-2-{1H-pyrrolo[2,3-c]pyridin-4-yl}pyrimidin-4-yl}cyclopropyl)-lambda6-sulfanone

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
1.9058306453333336

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.758072124537467

> <JCHEM_PKA_STRONGEST_BASIC>
4.504480830803547

> <JCHEM_POLAR_SURFACE_AREA>
107.85

> <JCHEM_REFRACTIVITY>
121.98749999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(R)-imino(methyl)(1-{6-[(3R)-3-methylmorpholin-4-yl]-2-{1H-pyrrolo[2,3-c]pyridin-4-yl}pyrimidin-4-yl}cyclopropyl)-lambda6-sulfanone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14917

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Ceralasertib

> <SYNONYMS>
Ceralasertib

$$$$