Mrv1718001051815262D          

 43 47  0  0  0  0            999 V2000
   -6.8159   -2.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4034   -2.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5784   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1659   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409   -1.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -1.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.6021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.3646    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    2.6021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569    1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7858    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5003    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2148    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2148    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5003    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7858    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9292    0.9521    0.0000 F   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 15 21  2  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
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 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
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 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 37 42  1  0  0  0  0
 40 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06302

> <DATABASE_NAME>
drugbank

> <SMILES>
COCCNCC1=CC=C(N=C1)C1=CC2=NC=CC(OC3=CC=C(NC(=S)NC(=O)CC4=CC=C(F)C=C4)C=C3F)=C2S1

> <INCHI_IDENTIFIER>
InChI=1S/C31H27F2N5O3S2/c1-40-13-12-34-17-20-4-8-24(36-18-20)28-16-25-30(43-28)27(10-11-35-25)41-26-9-7-22(15-23(26)33)37-31(42)38-29(39)14-19-2-5-21(32)6-3-19/h2-11,15-16,18,34H,12-14,17H2,1H3,(H2,37,38,39,42)

> <INCHI_KEY>
YRCHYHRCBXNYNU-UHFFFAOYSA-N

> <FORMULA>
C31H27F2N5O3S2

> <MOLECULAR_WEIGHT>
619.71

> <EXACT_MASS>
619.152338423

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
63.76901502281798

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(3-fluoro-4-{[2-(5-{[(2-methoxyethyl)amino]methyl}pyridin-2-yl)thieno[3,2-b]pyridin-7-yl]oxy}phenyl)-1-[2-(4-fluorophenyl)acetyl]thiourea

> <ALOGPS_LOGP>
5.42

> <JCHEM_LOGP>
5.459525606390156

> <ALOGPS_LOGS>
-6.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.85402394705303

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.271344692517452

> <JCHEM_PKA_STRONGEST_BASIC>
8.276828470669374

> <JCHEM_POLAR_SURFACE_AREA>
97.4

> <JCHEM_REFRACTIVITY>
166.0441

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.10e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(3-fluoro-4-{[2-(5-{[(2-methoxyethyl)amino]methyl}pyridin-2-yl)thieno[3,2-b]pyridin-7-yl]oxy}phenyl)-1-[2-(4-fluorophenyl)acetyl]thiourea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06302

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Glesatinib

> <SYNONYMS>
Glesatinib

$$$$