Mrv1909 05122016082D          

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M  END
> <DATABASE_ID>
DB15685

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=NC=C(CN2C3CC2CN(C3)C2=CC=C(C=N2)C2=CC(OCC(C)(C)O)=CN3N=CC(C#N)=C23)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H31N7O3/c1-29(2,37)18-39-24-9-25(28-21(10-30)13-33-36(28)17-24)20-5-6-26(31-12-20)34-15-22-8-23(16-34)35(22)14-19-4-7-27(38-3)32-11-19/h4-7,9,11-13,17,22-23,37H,8,14-16,18H2,1-3H3

> <INCHI_KEY>
XIIOFHFUYBLOLW-UHFFFAOYSA-N

> <FORMULA>
C29H31N7O3

> <MOLECULAR_WEIGHT>
525.613

> <EXACT_MASS>
525.248837886

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.659576954659047

> <JCHEM_AVERAGE_POLARIZABILITY>
57.29953841768179

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(2-hydroxy-2-methylpropoxy)-4-(6-{6-[(6-methoxypyridin-3-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl}pyridin-3-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
3.1393873896666653

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.593168136278184

> <JCHEM_PKA_STRONGEST_BASIC>
6.28170613655197

> <JCHEM_POLAR_SURFACE_AREA>
112.03999999999999

> <JCHEM_REFRACTIVITY>
158.75269999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(2-hydroxy-2-methylpropoxy)-4-(6-{6-[(6-methoxypyridin-3-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl}pyridin-3-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15685

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Selpercatinib

> <SYNONYMS>
6-(2-hydroxy-2-methylpropoxy)-4-(6-(6-((6-methoxypyridin-3-yl)methyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl)pyridin-3-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile; Selpercatinib

> <PRODUCTS>
Retevmo; Retsevmo

> <INTERNATIONAL_BRANDS>
Retevmo

$$$$