3D structure for N-{2,4-difluoro-3-[(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]phenyl}ethanesulfonamide (DB07000)

24180720
  -OEChem-10051720543D

47 50  0     0  0  0  0  0  0999 V2000
    0.3357    3.7205    1.1719 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3659    0.3692    1.5053 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5523   -0.7054   -3.1141 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7746   -2.1136   -0.8790 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4528    4.8496    2.0756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3705    3.8541   -0.0869 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9349   -3.8952    1.7297 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9043    3.0523    0.9298 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4169   -3.3871    1.6113 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2260   -0.4280   -1.2463 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3495   -2.2201    0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7593   -2.3818    0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340   -3.1786    1.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4652   -0.1994   -0.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7110   -1.6326   -0.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5882   -1.3671   -0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0907   -3.4196    1.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0723    2.0827   -0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9315   -1.5397    0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3022    0.7456    0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4292    2.4022    2.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3979    0.1930   -2.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0053    2.4748   -1.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2754   -2.5380    1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9458   -0.6946   -0.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1681    1.5300   -2.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8611    2.7330    2.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6614    0.6148   -0.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2321   -1.1642   -0.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6579    1.4033   -1.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9122    0.8399   -1.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2658   -0.6301   -0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0434   -3.8641    1.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8789   -4.6576    2.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    2.8311    1.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4011    1.4998    1.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1616    2.2396    2.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8394    3.5147   -1.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3037   -2.6996    1.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1183    1.8354   -3.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9160    3.6314    3.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4629    2.9126    1.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    1.9061    3.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6850    1.0657   -0.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5352   -2.1797   -0.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4604    2.4284   -1.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7242    1.4137   -2.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  8  1  0  0  0  0
  1 21  1  0  0  0  0
  2 20  1  0  0  0  0
  3 22  1  0  0  0  0
  4 15  2  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  7 34  1  0  0  0  0
  8 18  1  0  0  0  0
  8 35  1  0  0  0  0
  9 13  1  0  0  0  0
  9 24  2  0  0  0  0
 10 29  1  0  0  0  0
 10 31  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  2  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 14 22  2  0  0  0  0
 16 19  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  2  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 21 27  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 26  1  0  0  0  0
 23 26  2  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  2  0  0  0  0
 26 40  1  0  0  0  0
 27 41  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
 28 30  2  0  0  0  0
 28 44  1  0  0  0  0
 29 45  1  0  0  0  0
 30 31  1  0  0  0  0
 30 46  1  0  0  0  0
 31 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07000

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ILXJWLWSYAWJKZ-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CCS(=O)(=O)NC1=CC=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CN=CC=C2)=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C21H16F2N4O3S/c1-2-31(29,30)27-17-6-5-16(22)18(19(17)23)20(28)15-11-26-21-14(15)8-13(10-25-21)12-4-3-7-24-9-12/h3-11,27H,2H2,1H3,(H,25,26)

> <INCHI_KEY>
ILXJWLWSYAWJKZ-UHFFFAOYSA-N

> <FORMULA>
C21H16F2N4O3S

> <MOLECULAR_WEIGHT>
442.439

> <EXACT_MASS>
442.091117498

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.005929915955737088

> <JCHEM_AVERAGE_POLARIZABILITY>
42.57583966411949

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{2,4-difluoro-3-[5-(pyridin-3-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl}ethane-1-sulfonamide

> <ALOGPS_LOGP>
3.30

> <JCHEM_LOGP>
2.2782436366666667

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.256965128278711

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.975365989745134

> <JCHEM_PKA_STRONGEST_BASIC>
4.660340958731778

> <JCHEM_POLAR_SURFACE_AREA>
104.81

> <JCHEM_REFRACTIVITY>
110.4834

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.59e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for N-{2,4-difluoro-3-[(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]phenyl}ethanesulfonamide (DB07000)

Structure for N-{2,4-difluoro-3-[(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]phenyl}ethanesulfonamide (DB07000)