Mrv1572010281515522D          

 42 45  0  0  0  0            999 V2000
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    3.9284   -3.5254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9191   -1.0423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6326   -2.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284   -3.1085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0748   -1.0330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1118    0.6810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4367    0.6810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3334   -1.8669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6326   -1.8762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7696   -0.6346    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7696    0.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3613   -0.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0748   -1.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3334   -1.0330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3619    1.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7789   -2.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7789   -1.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0469   -0.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2058   -2.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4923   -0.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7789   -1.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1773    1.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8895    2.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4923   -1.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2058   -3.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2058   -1.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7789   -3.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2058   -1.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4923   -2.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4738   -1.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4923   -3.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9191   -1.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9284   -2.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0834    3.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6326   -3.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 26  1  0  0  0  0
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  8 23  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB09272

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C(CN([C@@H](C)C2=NC(=CN2)C2=CC=CC=C2)C(=O)[C@@H](N)CC2=C(C)C=C(C=C2C)C(N)=O)C=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H35N5O5/c1-18-12-23(29(34)38)13-19(2)24(18)15-26(33)31(39)37(17-21-10-11-28(42-4)25(14-21)32(40)41)20(3)30-35-16-27(36-30)22-8-6-5-7-9-22/h5-14,16,20,26H,15,17,33H2,1-4H3,(H2,34,38)(H,35,36)(H,40,41)/t20-,26-/m0/s1

> <INCHI_KEY>
QFNHIDANIVGXPE-FNZWTVRRSA-N

> <FORMULA>
C32H35N5O5

> <MOLECULAR_WEIGHT>
569.662

> <EXACT_MASS>
569.263819247

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
61.862783601260276

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)-N-[(1S)-1-(4-phenyl-1H-imidazol-2-yl)ethyl]propanamido]methyl}-2-methoxybenzoic acid

> <ALOGPS_LOGP>
1.08

> <JCHEM_LOGP>
1.7984149328863572

> <ALOGPS_LOGS>
-5.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.859228151486448

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6602641007671397

> <JCHEM_PKA_STRONGEST_BASIC>
7.989813944112847

> <JCHEM_POLAR_SURFACE_AREA>
164.63000000000002

> <JCHEM_REFRACTIVITY>
160.37720000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)-N-[(1S)-1-(4-phenyl-1H-imidazol-2-yl)ethyl]propanamido]methyl}-2-methoxybenzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09272

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Eluxadoline

> <SYNONYMS>
5-({(4-carbamoyl-2,6-dimethyl-L-phenylalanyl)[(1S)-1-(4-phenyl-1H-imidazol-2-yl)ethyl]amino}methyl)-2-methoxybenzoic acid; Eluxadoline

> <PRODUCTS>
Truberzi; Viberzi

$$$$