3D structure for VS-4718 (DB15273)

25073775
  -OEChem-05201911063D

62 65  0     0  0  0  0  0  0999 V2000
    2.8065   -4.1772   -1.4599 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1845   -2.5610   -1.8995 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8676   -3.1863    0.1591 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2663   -0.4828    0.9912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0429    2.3905   -1.5356 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9059    0.0231    2.6029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5007   -0.1026    0.6650 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0799    0.6470   -0.5260 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6263   -0.2214   -0.1068 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2581   -1.5106   -1.0787 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0526    0.0837    1.7284 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4044    1.0511    0.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1297   -1.3668    0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6490    0.6842    1.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3884   -1.6046    1.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1478    0.0879    0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7556    1.1537   -0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1907   -0.7890    0.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4063    1.3430   -0.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4492    0.4661   -0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8414   -0.6000    0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0055   -0.2536   -0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3273   -0.6643   -0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2559    0.2144   -0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1075   -1.9657   -0.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2472    1.0405   -0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8078   -2.3361   -1.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2572    1.3872    0.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2160   -2.9507   -1.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0883    3.2348   -2.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8397    1.9496   -1.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8596    2.6428    0.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4423    3.2051   -1.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7063    0.4603    1.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4520    3.5518   -0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6421   -0.8440    2.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9200    1.9097    1.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7035    1.3366   -0.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4589   -2.2235    0.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3910   -1.2988   -0.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3760    1.5013    1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4081    0.5116    2.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9228   -2.4820    0.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1459   -1.7912    2.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5294    1.8010   -0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4750   -1.6158    1.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1141   -1.2874    1.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8582    1.5837   -0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3854    1.2296    0.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2323   -0.9597    0.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5648   -3.3353   -1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6179    4.0151   -2.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6047    3.7443   -1.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7763    2.6947   -2.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0740    1.7006   -1.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6447    2.9311    1.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    3.9110   -1.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9211    4.5294   -0.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6605    0.4849    1.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0697   -0.2703    3.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4330   -1.3975    2.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8885   -1.5360    3.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 29  1  0  0  0  0
  3 29  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 19  1  0  0  0  0
  5 30  1  0  0  0  0
  6 34  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  8 20  1  0  0  0  0
  8 22  1  0  0  0  0
  8 48  1  0  0  0  0
  9 23  1  0  0  0  0
  9 26  1  0  0  0  0
  9 50  1  0  0  0  0
 10 22  2  0  0  0  0
 10 27  1  0  0  0  0
 11 34  1  0  0  0  0
 11 36  1  0  0  0  0
 11 59  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 45  1  0  0  0  0
 18 21  2  0  0  0  0
 18 46  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 47  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 49  1  0  0  0  0
 25 27  2  0  0  0  0
 25 29  1  0  0  0  0
 26 28  1  0  0  0  0
 26 31  2  0  0  0  0
 27 51  1  0  0  0  0
 28 32  2  0  0  0  0
 28 34  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
 31 33  1  0  0  0  0
 31 55  1  0  0  0  0
 32 35  1  0  0  0  0
 32 56  1  0  0  0  0
 33 35  2  0  0  0  0
 33 57  1  0  0  0  0
 35 58  1  0  0  0  0
 36 60  1  0  0  0  0
 36 61  1  0  0  0  0
 36 62  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15273

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CNC(=O)C1=CC=CC=C1NC1=CC(NC2=C(OC)C=C(C=C2)N2CCOCC2)=NC=C1C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C25H26F3N5O3/c1-29-24(34)17-5-3-4-6-19(17)31-21-14-23(30-15-18(21)25(26,27)28)32-20-8-7-16(13-22(20)35-2)33-9-11-36-12-10-33/h3-8,13-15H,9-12H2,1-2H3,(H,29,34)(H2,30,31,32)

> <INCHI_KEY>
IGUBBWJDMLCRIK-UHFFFAOYSA-N

> <FORMULA>
C25H26F3N5O3

> <MOLECULAR_WEIGHT>
501.51

> <EXACT_MASS>
501.198774206

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
50.393814522762426

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-{[2-methoxy-4-(morpholin-4-yl)phenyl]amino}-5-(trifluoromethyl)pyridin-4-yl)amino]-N-methylbenzamide

> <ALOGPS_LOGP>
4.55

> <JCHEM_LOGP>
5.213919452666667

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.037373043524312

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.929005149424945

> <JCHEM_PKA_STRONGEST_BASIC>
7.5663927587643505

> <JCHEM_POLAR_SURFACE_AREA>
87.75

> <JCHEM_REFRACTIVITY>
131.10209999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <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 VS-4718 (DB15273)

Structure for VS-4718 (DB15273)