Mrv1652310201622472D          

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   -2.8886   -5.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8267   -4.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1238   -3.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3168   -3.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB11778

> <DATABASE_NAME>
drugbank

> <SMILES>
CO[C@@H](C(=O)N1CC2=C(C1)C(NC(=O)C1=CC=C(C=C1)N1CCN(C)CC1)=NN2)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H30N6O3/c1-30-12-14-31(15-13-30)20-10-8-19(9-11-20)25(33)27-24-21-16-32(17-22(21)28-29-24)26(34)23(35-2)18-6-4-3-5-7-18/h3-11,23H,12-17H2,1-2H3,(H2,27,28,29,33)/t23-/m1/s1

> <INCHI_KEY>
XKFTZKGMDDZMJI-HSZRJFAPSA-N

> <FORMULA>
C26H30N6O3

> <MOLECULAR_WEIGHT>
474.565

> <EXACT_MASS>
474.23793885

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
53.20386264555698

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{5-[(2R)-2-methoxy-2-phenylacetyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-3-yl}-4-(4-methylpiperazin-1-yl)benzamide

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
2.5207629736666664

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.17140617892954

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.160206405118252

> <JCHEM_PKA_STRONGEST_BASIC>
7.7377380583942985

> <JCHEM_POLAR_SURFACE_AREA>
93.8

> <JCHEM_REFRACTIVITY>
138.1284

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
danusertib

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11778

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Danusertib

> <SYNONYMS>
Danusertib

$$$$