Mrv1652301121721412D          

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    0.1152    0.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1354   -0.6010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7229   -1.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1418    1.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3133    2.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0980    2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBSALT002074

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(O)(=O)=O.CS(O)(=O)=O.CC(C)(C)CN1C(N)=NC2=CC=C(N=C12)C1=C(NC(=N1)C(C)(C)C)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H29FN6.2CH4O3S/c1-23(2,3)13-31-20-17(28-22(31)26)12-11-16(27-20)19-18(14-7-9-15(25)10-8-14)29-21(30-19)24(4,5)6;2*1-5(2,3)4/h7-12H,13H2,1-6H3,(H2,26,28)(H,29,30);2*1H3,(H,2,3,4)

> <INCHI_KEY>
NARMJPIBAXVUIE-UHFFFAOYSA-N

> <FORMULA>
C26H37FN6O6S2

> <MOLECULAR_WEIGHT>
612.74

> <EXACT_MASS>
612.220003446

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
46.670413906224766

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[2-tert-butyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-3-(2,2-dimethylpropyl)-3H-imidazo[4,5-b]pyridin-2-amine; bis(methanesulfonic acid)

> <ALOGPS_LOGP>
5.62

> <JCHEM_LOGP>
6.043583340000001

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.831410355950585

> <JCHEM_PKA_STRONGEST_BASIC>
4.411464945230665

> <JCHEM_POLAR_SURFACE_AREA>
85.41

> <JCHEM_REFRACTIVITY>
120.69709999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[2-tert-butyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-3-(2,2-dimethylpropyl)imidazo[4,5-b]pyridin-2-amine; bis(methanesulfonic acid)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002074

> <NAME>
Ralimetinib Mesylate

> <DRUG_DRUGBANK_ID>
DB11787

> <DRUG_NAME>
Ralimetinib

> <CAS_NUMBER>
862507-23-1

> <UNII>
QUW7B71FO9

$$$$