Mrv1909 05201914472D          

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M  END
> <DATABASE_ID>
DB15071

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)OC(=O)CNC1=CC=CC(CN(CC2=CC=C(C=C2)N2C=CC=N2)S(=O)(=O)C2=CC=CN=C2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C26H28N6O4S/c1-20(2)36-26(33)17-28-25-8-3-6-22(30-25)19-31(37(34,35)24-7-4-13-27-16-24)18-21-9-11-23(12-10-21)32-15-5-14-29-32/h3-16,20H,17-19H2,1-2H3,(H,28,30)

> <INCHI_KEY>
VIQCWEGEHRBLAC-UHFFFAOYSA-N

> <FORMULA>
C26H28N6O4S

> <MOLECULAR_WEIGHT>
520.61

> <EXACT_MASS>
520.18927458

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
53.4187764878972

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propan-2-yl 2-({6-[(N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}pyridine-3-sulfonamido)methyl]pyridin-2-yl}amino)acetate

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
2.6720164953333336

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.6196849696419755

> <JCHEM_POLAR_SURFACE_AREA>
119.31

> <JCHEM_REFRACTIVITY>
141.2886

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15071

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Omidenepag isopropyl

> <SYNONYMS>
isopropyl N-(6-(((4-(1H-pyrazol-1-yl)benzyl)(3-pyridinylsulfonyl)amino)methyl)-2-pyridinyl)glycinate; Omidenepag isopropyl

> <PRODUCTS>
Omlonti

> <INTERNATIONAL_BRANDS>
Eybelis; Omlonti

$$$$