Mrv1652310201622432D          

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M  END
> <DATABASE_ID>
DB11739

> <DATABASE_NAME>
drugbank

> <SMILES>
CNCC1=CN(C(=C1)C1=CC=CC=C1F)S(=O)(=O)C1=CC=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H16FN3O2S/c1-19-10-13-9-17(15-6-2-3-7-16(15)18)21(12-13)24(22,23)14-5-4-8-20-11-14/h2-9,11-12,19H,10H2,1H3

> <INCHI_KEY>
BFDBKMOZYNOTPK-UHFFFAOYSA-N

> <FORMULA>
C17H16FN3O2S

> <MOLECULAR_WEIGHT>
345.39

> <EXACT_MASS>
345.094726104

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
34.234964929116394

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[5-(2-fluorophenyl)-1-(pyridine-3-sulfonyl)-1H-pyrrol-3-yl]methyl}(methyl)amine

> <ALOGPS_LOGP>
1.78

> <JCHEM_LOGP>
2.033108776333333

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.012731076016959

> <JCHEM_POLAR_SURFACE_AREA>
63.99

> <JCHEM_REFRACTIVITY>
90.15830000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[5-(2-fluorophenyl)-1-(pyridine-3-sulfonyl)pyrrol-3-yl]methyl}(methyl)amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11739

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Vonoprazan

> <SYNONYMS>
1-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine; Vonoprazan

> <PRODUCTS>
Voquezna; Voquezna Dual Pak; Voquezna Triple Pak

$$$$