Mrv1652310201623102D          

 39 41  0  0  1  0            999 V2000
    3.0461   -2.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4413   -1.7720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6734   -2.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6734   -2.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9589   -3.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2444   -2.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2444   -2.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9589   -1.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8359   -0.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3971   -0.2403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2198   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6845   -0.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5003   -0.8607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6323    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4573    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8698   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8698    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4573    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8698    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4573    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1718    3.6829    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7428    2.8579    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0448    3.9849    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6948    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1073    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9323    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3448    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7573    3.2704    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6303    2.9684    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0593    2.1434    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1073    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9323    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6948   -0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0476   -0.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5572   -1.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3455   -0.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5291   -0.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9243    0.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1360    0.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 12  1  0  0  0  0
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 17 18  1  0  0  0  0
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 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 17 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
  9 34  1  0  0  0  0
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 36 37  2  0  0  0  0
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 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12006

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C2=CC=CC=C2C(=N[C@H](NC(=O)[C@H](CCC(F)(F)F)[C@H](CCC(F)(F)F)C(N)=O)C1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H26F6N4O3/c1-36-19-10-6-5-9-18(19)20(15-7-3-2-4-8-15)34-22(24(36)39)35-23(38)17(12-14-26(30,31)32)16(21(33)37)11-13-25(27,28)29/h2-10,16-17,22H,11-14H2,1H3,(H2,33,37)(H,35,38)/t16-,17+,22+/m0/s1

> <INCHI_KEY>
AYOUDDAETNMCBW-GSHUGGBRSA-N

> <FORMULA>
C26H26F6N4O3

> <MOLECULAR_WEIGHT>
556.509

> <EXACT_MASS>
556.190909691

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
50.247847109916435

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S)-N-[(3S)-1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
4.157757456999999

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.17161304274725

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.036831140269847

> <JCHEM_PKA_STRONGEST_BASIC>
0.09619020610360651

> <JCHEM_POLAR_SURFACE_AREA>
104.86

> <JCHEM_REFRACTIVITY>
129.14190000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.12e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)succinamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12006

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Osugacestat

> <SYNONYMS>
(2R,3S)-N1-((S)-1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-2,3-bis(3,3,3-trifluoropropyl)succinamide; Butanediamide, N1-((3S)-2,3-dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl)-2,3-bis(3,3,3-trifluorophenyl)-, (2R,3S)-

$$$$