Mrv1909 01172018442D          

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    0.3189    1.0664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6651    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1050   -0.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3795   -1.8209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5656    0.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB05676

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC1=CC(=CC=C1OC)[C@@H](CS(C)(=O)=O)N1C(=O)C2=CC=CC(NC(C)=O)=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H24N2O7S/c1-5-31-19-11-14(9-10-18(19)30-3)17(12-32(4,28)29)24-21(26)15-7-6-8-16(23-13(2)25)20(15)22(24)27/h6-11,17H,5,12H2,1-4H3,(H,23,25)/t17-/m1/s1

> <INCHI_KEY>
IMOZEMNVLZVGJZ-QGZVFWFLSA-N

> <FORMULA>
C22H24N2O7S

> <MOLECULAR_WEIGHT>
460.5

> <EXACT_MASS>
460.130422295

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0586008269239176e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
46.706222565514906

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methanesulfonylethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}acetamide

> <ALOGPS_LOGP>
1.86

> <JCHEM_LOGP>
1.3102076129999998

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.975264101635446

> <JCHEM_PKA_STRONGEST_BASIC>
-4.236220940163859

> <JCHEM_POLAR_SURFACE_AREA>
119.08000000000001

> <JCHEM_REFRACTIVITY>
119.0997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
motesanib

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05676

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Apremilast

> <SYNONYMS>
Aprémilast; Apremilast; Apremilastum; N-{2-[(1S)-1-(3-Ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}acetamide

> <PRODUCTS>
Apo-apremilast; Apo-apremilast Tablets; Apremilast; Auro-apremilast; Gln-apremilast; Jamp Apremilast; Mar-apremilast; Mint-apremilast; Otezla; PMS-apremilast; Sandoz Apremilast; Teva-apremilast

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