Mrv1909 05201914302D          

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M  END
> <DATABASE_ID>
DB14845

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C(NC1=NN2C(C=CC=C2C2=CC=C(CN3CCS(=O)(=O)CC3)C=C2)=N1)C1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C21H23N5O3S/c27-20(17-8-9-17)23-21-22-19-3-1-2-18(26(19)24-21)16-6-4-15(5-7-16)14-25-10-12-30(28,29)13-11-25/h1-7,17H,8-14H2,(H,23,24,27)

> <INCHI_KEY>
RIJLVEAXPNLDTC-UHFFFAOYSA-N

> <FORMULA>
C21H23N5O3S

> <MOLECULAR_WEIGHT>
425.51

> <EXACT_MASS>
425.152160795

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
44.71839629412857

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(5-{4-[(1,1-dioxo-1lambda6-thiomorpholin-4-yl)methyl]phenyl}-[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecarboxamide

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
2.030079785

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.955544795778017

> <JCHEM_PKA_STRONGEST_BASIC>
3.31753168740293

> <JCHEM_POLAR_SURFACE_AREA>
96.67

> <JCHEM_REFRACTIVITY>
126.11809999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.77e-01 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>
DB14845

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Filgotinib

> <SYNONYMS>
Filgotinib

> <PRODUCTS>
Jyseleca

> <SALTS>
Filgotinib maleate

$$$$