Mrv2304 09152322142D          

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M  ISO  1   1   2
M  END
> <DATABASE_ID>
DB18303

> <DATABASE_NAME>
drugbank

> <SMILES>
[2H][C@@](C)(NC(=O)COC(F)F)C1=CC(F)=CC(Cl)=C1COC1=CC=CC2=C(C=C(C)N=C12)C1=NC=NN1C

> <INCHI_IDENTIFIER>
InChI=1S/C25H23ClF3N5O3/c1-13-7-18(24-30-12-31-34(24)3)16-5-4-6-21(23(16)32-13)36-10-19-17(8-15(27)9-20(19)26)14(2)33-22(35)11-37-25(28)29/h4-9,12,14,25H,10-11H2,1-3H3,(H,33,35)/t14-/m1/s1/i14D

> <INCHI_KEY>
ZTCLCSCHTACERP-WTDRUJNCSA-N

> <FORMULA>
C25H23ClF3N5O3

> <MOLECULAR_WEIGHT>
534.94

> <EXACT_MASS>
534.1504286

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.663581349845205

> <JCHEM_AVERAGE_POLARIZABILITY>
51.13964253681093

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(1S)-1-[3-chloro-5-fluoro-2-({[2-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)quinolin-8-yl]oxy}methyl)phenyl](1-2H)ethyl]-2-(difluoromethoxy)acetamide

> <JCHEM_LOGP>
4.455756535

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.217313243379236

> <JCHEM_PKA_STRONGEST_BASIC>
3.248723787903692

> <JCHEM_POLAR_SURFACE_AREA>
91.16

> <JCHEM_REFRACTIVITY>
152.64520000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(1S)-1-[3-chloro-5-fluoro-2-({[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxy}methyl)phenyl](1-2H)ethyl]-2-(difluoromethoxy)acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18303

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Deucrictibant

> <SYNONYMS>
Acetamide, N-[(1S)-1-[3-chloro-5-fluoro-2-[[[2-methyl-4-(1-methyl-1H-1,2,4-triazol-5- yl)-8-quinolinyl]oxy]methyl]phenyl]ethyl-1-d]-2-(difluoromethoxy)-; N-[(1S)-1-[3-chloro-5-fluoro-2-({[2-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)quinolin-8-yl]oxy}methyl)phenyl](1-2H)ethyl]-2-(difluoromethoxy)acetamide; N-{(1S)-1-[3-chloro-5-fluoro-2-({[2-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)quinolin-8- yl]oxy}methyl)phenyl](1-2H)ethyl}-2-(difluoromethoxy)acetamide

$$$$