Mrv1652310201623192D          

 35 38  0  0  1  0            999 V2000
    7.0058   -2.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0058   -2.8576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2913   -3.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2913   -4.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5769   -2.8576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624   -3.2701    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8624   -4.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5769   -4.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5769   -5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624   -5.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1479   -5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1479   -4.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1479   -2.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1479   -2.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4335   -3.2701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3472   -4.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402   -4.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1277   -3.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6798   -2.9346    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5083   -2.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7546   -1.7920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8408   -0.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6478   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0603   -1.5145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2277   -0.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4431   -0.6745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3992    0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7862    0.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577    1.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7423    2.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3554    1.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1839    0.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9138    2.8084    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7203   -3.2701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4348   -2.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 30 33  1  0  0  0  0
  2 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12085

> <DATABASE_NAME>
drugbank

> <SMILES>
CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1C1=NC(=CS1)C(=O)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H33FN4O3S/c1-16(28-2)24(33)30-22(17-7-4-3-5-8-17)26(34)31-14-6-9-21(31)25-29-20(15-35-25)23(32)18-10-12-19(27)13-11-18/h10-13,15-17,21-22,28H,3-9,14H2,1-2H3,(H,30,33)/t16-,21-,22-/m0/s1

> <INCHI_KEY>
UFPFGVNKHCLJJO-SSKFGXFMSA-N

> <FORMULA>
C26H33FN4O3S

> <MOLECULAR_WEIGHT>
500.63

> <EXACT_MASS>
500.225740276

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
53.002336696453824

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

> <ALOGPS_LOGP>
3.55

> <JCHEM_LOGP>
3.7773263163333333

> <ALOGPS_LOGS>
-5.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.701132869448035

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.866042360104535

> <JCHEM_PKA_STRONGEST_BASIC>
8.602011996685725

> <JCHEM_POLAR_SURFACE_AREA>
91.4

> <JCHEM_REFRACTIVITY>
132.03549999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12085

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
LCL-161

> <SYNONYMS>
(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

$$$$