Mrv1652310201622422D          

 38 40  0  0  1  0            999 V2000
    4.9482   11.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3031   11.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5352   11.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8902   10.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0131    9.9854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4779    9.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2347    8.5154    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0574    8.4537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3576    7.6996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4667    8.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4667    7.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7522    6.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0378    7.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0378    8.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7522    8.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6293    9.4422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1904   10.0470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8409    9.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2362    9.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5522    9.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7358   10.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1310   10.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6574   10.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3233    6.9765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3912    7.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7522    6.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4667    5.7390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4667    4.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7522    4.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0378    4.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3233    4.5015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0378    5.7390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1812    4.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8957    4.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8957    5.7390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6101    4.5015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7811   10.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4261    9.7724    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  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  5 17  1  0  0  0  0
 16 18  1  1  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  0  0  0  0
 12 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
  5 37  1  1  0  0  0
 37 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11729

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCC[C@]1(CC)CS(=O)(=O)C2=CC(CNC(CC(O)=O)CC(O)=O)=C(OC)C=C2[C@H](N1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H38N2O7S/c1-4-6-12-28(5-2)18-38(35,36)24-13-20(17-29-21(14-25(31)32)15-26(33)34)23(37-3)16-22(24)27(30-28)19-10-8-7-9-11-19/h7-11,13,16,21,27,29-30H,4-6,12,14-15,17-18H2,1-3H3,(H,31,32)(H,33,34)/t27-,28-/m1/s1

> <INCHI_KEY>
CZGVOBIGEBDYTP-VSGBNLITSA-N

> <FORMULA>
C28H38N2O7S

> <MOLECULAR_WEIGHT>
546.68

> <EXACT_MASS>
546.239972746

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
58.374451219677226

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-({[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-2,3,4,5-tetrahydro-1lambda6,4-benzothiazepin-8-yl]methyl}amino)pentanedioic acid

> <ALOGPS_LOGP>
0.80

> <JCHEM_LOGP>
-0.739603971037669

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.6770257647686324

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.020608297387745

> <JCHEM_PKA_STRONGEST_BASIC>
8.414452690643921

> <JCHEM_POLAR_SURFACE_AREA>
142.03

> <JCHEM_REFRACTIVITY>
143.38320000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.35e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-({[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6,4-benzothiazepin-8-yl]methyl}amino)pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11729

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Linerixibat

> <SYNONYMS>
3-((((3R,5R)-3-BUTYL-3-ETHYL-7-METHOXY-1,1-DIOXO-5-PHENYL-2,3,4,5-TETRAHYDRO- 1H-1.LAMBDA.6,4-BENZOTHIAZEPIN-8-YL)METHYL)AMINO)PENTANEDIOIC ACID; PENTANEDIOIC ACID, 3-((((3R,5R)-3-BUTYL-3-ETHYL-2,3,4,5-TETRAHYDRO-7-METHOXY-1,1-DIOXIDO-5-PHENYL-1,4-BENZOTHIAZEPIN-8-YL)METHYL)AMINO)-

$$$$