Mrv1909 05201915052D          

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M  END
> <DATABASE_ID>
DB15254

> <DATABASE_NAME>
drugbank

> <SMILES>
CNS(=O)(=O)NC1=C(F)C(CC2=C(C)C3=C(OC2=O)C=C(OC2=NC=CC=N2)C=C3)=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C21H18FN5O5S/c1-12-15-5-4-14(31-21-25-7-3-8-26-21)11-17(15)32-20(28)16(12)10-13-6-9-24-19(18(13)22)27-33(29,30)23-2/h3-9,11,23H,10H2,1-2H3,(H,24,27)

> <INCHI_KEY>
LMMJFBMMJUMSJS-UHFFFAOYSA-N

> <FORMULA>
C21H18FN5O5S

> <MOLECULAR_WEIGHT>
471.46

> <EXACT_MASS>
471.101268037

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
44.879156576964675

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-({3-fluoro-2-[(methylsulfamoyl)amino]pyridin-4-yl}methyl)-4-methyl-7-(pyrimidin-2-yloxy)-2H-chromen-2-one

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
1.9724880783333334

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.708397867539283

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.99714545722176

> <JCHEM_PKA_STRONGEST_BASIC>
0.9693450385955039

> <JCHEM_POLAR_SURFACE_AREA>
132.4

> <JCHEM_REFRACTIVITY>
116.4624

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.77e-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>
DB15254

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Avutometinib

> <SYNONYMS>
N-(3-fluoro-4-((4-methyl-2-oxo-7-((pyrimidin-2-yl)oxy)-2H-1-benzopyran-3-yl)methyl)pyridin-2-yl)-N'-methylsulfuric diamide; RO-5126766 free base; Sulfamide, N-(3-fluoro-4-((4-methyl-2-oxo-7-(2-pyrimidinyloxy)-2H-1-benzopyran-3-yl)methyl)-2-pyridinyl)-N'-methyl-

$$$$