Mrv1909 11192200002D          

 42 46  0  0  0  0            999 V2000
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    2.7845    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1536   -0.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014   -1.3268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4507   -1.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577   -1.7684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1957   -2.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7478   -3.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5547   -3.1661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8097   -2.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6167   -2.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8716   -1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6562   -1.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6562   -0.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8716   -0.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3867   -0.7579    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1068   -3.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9138   -3.6077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8518   -4.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0449   -4.7354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7899   -5.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3420   -6.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0870   -6.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6391   -7.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3841   -8.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5771   -8.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3222   -9.2716    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0251   -7.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2801   -7.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4928   -4.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    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
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M  END
> <DATABASE_ID>
DB17142

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC2=C(NC=C2CCNC(=O)CC2N(CCC3=CC=CS3)C(=O)CN(CCC3=CC=C(Cl)C=C3Cl)C2=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H32Cl2N4O4S/c1-41-23-6-7-27-25(16-23)21(18-35-27)8-11-34-29(38)17-28-31(40)36(12-9-20-4-5-22(32)15-26(20)33)19-30(39)37(28)13-10-24-3-2-14-42-24/h2-7,14-16,18,28,35H,8-13,17,19H2,1H3,(H,34,38)

> <INCHI_KEY>
XLXXBYJYWULGGD-UHFFFAOYSA-N

> <FORMULA>
C31H32Cl2N4O4S

> <MOLECULAR_WEIGHT>
627.58

> <EXACT_MASS>
626.1521321

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.008203956482675703

> <JCHEM_AVERAGE_POLARIZABILITY>
66.08823792397774

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{4-[2-(2,4-dichlorophenyl)ethyl]-3,6-dioxo-1-[2-(thiophen-2-yl)ethyl]piperazin-2-yl}-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide

> <ALOGPS_LOGP>
5.31

> <JCHEM_LOGP>
4.681935856333333

> <ALOGPS_LOGS>
-6.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.507808945270497

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.314811876389125

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0803951434482584

> <JCHEM_POLAR_SURFACE_AREA>
94.74000000000001

> <JCHEM_REFRACTIVITY>
164.91099999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.16e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{4-[2-(2,4-dichlorophenyl)ethyl]-3,6-dioxo-1-[2-(thiophen-2-yl)ethyl]piperazin-2-yl}-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17142

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
LPT-99

> <SYNONYMS>
2-(4-(2,4-dichlorophenethyl)-3,6-dioxo-1-(2-(thiophen-2-yl)ethyl)piperazin-2-yl)-n-(2-(5-methoxy-1h-indol-3-yl)ethyl) acetamide; 2-(4-(2,4-dichlorophenethyl)-3,6-dioxo-1-(2-(thiophen-2-yl)ethyl)piperazin-2-yl)-n-(2-(5-methoxy-1h-indol-3-yl)ethyl)acetamide; 2-piperazineacetamide, 4-(2-(2,4-dichlorophenyl)ethyl)-n-(2-(5-methoxy-1h-indol-3-yl)ethyl)-3,6-dioxo-1-(2-(2-thienyl)ethyl)-

$$$$