Mrv1718001111816042D          

 40 43  0  0  0  0            999 V2000
    5.5739    1.8181    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1446    1.2117    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5732    0.9917    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5732    0.3318    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8607   -0.5765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2871    0.2351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5756    1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8588    1.9008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1150    1.5603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1467   -1.8156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179   -1.8156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4322   -2.8882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550   -0.4200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8596    0.2488    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5735    0.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1448    0.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5735    1.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    0.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1467   -0.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2880    1.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0025    1.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0025    0.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4322   -0.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7842    2.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179   -0.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5639    2.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4322   -2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9775    2.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0030   -0.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0016    0.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7108   -0.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4272    0.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9074    2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135    0.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4258   -0.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572    0.2399    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1436    0.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5734    0.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0035    0.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5739    0.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
 16  2  1  0  0  0  0
 16  3  1  0  0  0  0
 16  4  1  0  0  0  0
 14  5  1  1  0  0  0
  5 19  1  0  0  0  0
 38  6  1  0  0  0  0
  6 39  1  0  0  0  0
 38  7  2  0  0  0  0
  9  8  1  0  0  0  0
 17  8  1  0  0  0  0
  8 24  1  0  0  0  0
 26  9  2  0  0  0  0
 10 19  1  0  0  0  0
 27 10  2  0  0  0  0
 25 11  2  0  0  0  0
 11 27  1  0  0  0  0
 27 12  1  0  0  0  0
 36 13  1  6  0  0  0
 15 14  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 15  2  0  0  0  0
 17 20  2  0  0  0  0
 22 18  1  0  0  0  0
 19 23  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 23 25  1  0  0  0  0
 24 28  2  0  0  0  0
 25 29  1  0  0  0  0
 28 26  1  0  0  0  0
 26 33  1  0  0  0  0
 30 29  2  0  0  0  0
 29 31  1  0  0  0  0
 34 30  1  0  0  0  0
 31 35  2  0  0  0  0
 32 34  2  0  0  0  0
 35 32  1  0  0  0  0
 32 37  1  0  0  0  0
 37 36  1  0  0  0  0
 36 38  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12095

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC(=O)[C@@H](N)CC1=CC=C(C=C1)C1=NC(N)=NC(O[C@H](C2=CC=C(Cl)C=C2N2C=CC(C)=N2)C(F)(F)F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H26ClF3N6O3/c1-3-39-25(38)20(32)12-16-4-6-17(7-5-16)21-14-23(35-26(33)34-21)40-24(27(29,30)31)19-9-8-18(28)13-22(19)37-11-10-15(2)36-37/h4-11,13-14,20,24H,3,12,32H2,1-2H3,(H2,33,34,35)/t20-,24+/m0/s1

> <INCHI_KEY>
MDSQOJYHHZBZKA-GBXCKJPGSA-N

> <FORMULA>
C27H26ClF3N6O3

> <MOLECULAR_WEIGHT>
574.99

> <EXACT_MASS>
574.1707009

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
55.377105298854715

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl (2S)-2-amino-3-(4-{2-amino-6-[(1R)-1-[4-chloro-2-(3-methyl-1H-pyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl}phenyl)propanoate

> <ALOGPS_LOGP>
5.35

> <JCHEM_LOGP>
5.537098499666667

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.055285568989017

> <JCHEM_PKA_STRONGEST_BASIC>
6.943954251655914

> <JCHEM_POLAR_SURFACE_AREA>
131.17000000000002

> <JCHEM_REFRACTIVITY>
144.97650000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.94e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl (2S)-2-amino-3-(4-{2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl}phenyl)propanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12095

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Telotristat ethyl

> <SYNONYMS>
Telotristat ethyl

> <PRODUCTS>
Xermelo

> <SALTS>
Telotristat etiprate

$$$$