Mrv2304 05172316032D          

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    6.8797    0.0091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6501    1.0891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4507   -0.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2372    0.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  2  4  2  0  0  0  0
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  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
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 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
M  CHG  2   3  -1  29   1
M  END
> <DATABASE_ID>
DB17815

> <DATABASE_NAME>
drugbank

> <SMILES>
CS([O-])(=O)=O.COC(=O)C1=C(C)N(C2=NNC(=O)N2[C@@H]1C1=CC=C(C=C1CC[N+](C)(C)C)C#N)C1=CC=CC(=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C27H27F3N6O3.CH4O3S/c1-16-22(24(37)39-5)23(21-10-9-17(15-31)13-18(21)11-12-36(2,3)4)35-25(32-33-26(35)38)34(16)20-8-6-7-19(14-20)27(28,29)30;1-5(2,3)4/h6-10,13-14,23H,11-12H2,1-5H3;1H3,(H,2,3,4)/t23-;/m0./s1

> <INCHI_KEY>
PTLGCXRUDBXISG-GNAFDRTKSA-N

> <FORMULA>
C28H31F3N6O6S

> <MOLECULAR_WEIGHT>
636.65

> <EXACT_MASS>
636.197788405

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0001975808132724

> <JCHEM_AVERAGE_POLARIZABILITY>
52.55639700253798

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{5-cyano-2-[(5R)-6-(methoxycarbonyl)-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2H,3H,5H,8H-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl]phenyl}ethyl)trimethylazanium methanesulfonate

> <JCHEM_LOGP>
0.3440915181949209

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
98.03

> <JCHEM_REFRACTIVITY>
152.08479999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2-{5-cyano-2-[(5R)-6-(methoxycarbonyl)-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2H,5H-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl]phenyl}ethyl)trimethylazanium mesylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17815

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
CHF-6333

> <SYNONYMS>
(r)-2-(5-cyano-2-(6-(methoxycarbonyl)-7-methyl-3-oxo-8-(3-(trifluoromethyl)phenyl)-2,3,5,8-tetrahydro-(1,2,4)triazolo(4,3-a)pyrimidin-5-yl)phenyl)-n,n,n-trimethylethanaminium methanesulfonate; (r)-2-(5-cyano-2-(6-(methoxycarbonyl)-7-methyl-3-oxo-8-(3-(trifluoromethyl)phenyl)-2,3,5,8-tetrahydro-(1,2,4)triazolo(4,3-a)pyrimidin-5-yl)phenyl)-n,n,n-trimethylethanaminium methanesulfonate dehydrate; Benzeneethanaminium, 5-cyano-n,n,n-trimethyl-2-((5r)-2,3,5,8-tetrahydro-6-(methoxycarbonyl)-7-methyl-3-oxo-8-(3-(trifluoromethyl)phenyl)-1,2,4-triazolo(4,3-a)pyrimidin-5-yl)-, methanesulfonate (1:1); Chf-6333 mesylate; Gplscd01

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