3D structure for 3-(4-(8-Fluoroquinoline) imidazole(1,2-a)pyridine-7-(1-phenyl-4-(1-(4-methyl piperazine) (DB18034)

91824838
  -OEChem-09082313183D

57 62  0     0  0  0  0  0  0999 V2000
    8.1072    2.2464    0.6721 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3081    0.3068    0.1155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1411    0.6253   -0.0628 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0088   -0.9548   -0.0832 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8913   -2.5777   -1.6151 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7077    0.1302    1.6835 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1965   -0.7935    0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8813    1.2902   -0.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5546   -0.2530    0.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2489    1.7638   -0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9240    0.1033    0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4612    1.0916    0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0572    1.1653    0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4112   -1.1616   -0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1646   -0.3022    0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6775    0.9626    0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0315   -1.3643   -0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7035   -0.5170   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1881   -1.7220   -0.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2966   -1.3665   -0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2150   -1.4708   -0.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2125    0.2608    0.8335 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4665   -0.8253    0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5330    0.0269    0.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1969   -2.3619   -1.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1847    0.2604   -0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3143    0.7118    0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8696   -1.4271    1.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8026    0.8914   -1.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9874   -0.9155    2.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0274    1.7904    0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5342    1.9680   -1.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6479    2.4178   -1.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3381   -1.4753   -0.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7653   -1.3677    1.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9786    0.8338   -1.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2366    2.1695   -0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2179   -1.1064    1.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4362    0.2831    1.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1202    2.3648    0.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6837    2.4187   -1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9141    1.7177   -0.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4196    1.6712    1.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1375    0.2432    0.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4373    2.1559    0.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0564   -2.0094   -0.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0334    1.8171    0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6811   -2.3734   -0.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8340   -2.0582   -1.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1719    1.0069    1.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2418    0.5739    1.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9980   -2.9379   -1.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3389   -2.2692    1.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9375    0.5692   -1.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3496   -1.3451    3.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2362    2.4534   -2.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2245    3.2573   -1.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  4 24  1  0  0  0  0
  5 19  2  0  0  0  0
  5 25  1  0  0  0  0
  6 27  2  0  0  0  0
  6 30  1  0  0  0  0
  7  9  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 10  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 16  1  0  0  0  0
 13 45  1  0  0  0  0
 14 17  2  0  0  0  0
 14 46  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 25  2  0  0  0  0
 21 49  1  0  0  0  0
 22 24  2  0  0  0  0
 22 50  1  0  0  0  0
 23 26  2  0  0  0  0
 23 28  1  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  1  0  0  0  0
 27 31  1  0  0  0  0
 28 30  2  0  0  0  0
 28 53  1  0  0  0  0
 29 32  2  0  0  0  0
 29 54  1  0  0  0  0
 30 55  1  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
 32 56  1  0  0  0  0
 33 57  1  0  0  0  0
M  END
> <DATABASE_ID>
DB18034

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1CCN(CC1)C1=CC=C(C=C1)C1=CC2=NC=C(N2C=C1)C1=CC=NC2=C(F)C=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C27H24FN5/c1-31-13-15-32(16-14-31)21-7-5-19(6-8-21)20-10-12-33-25(18-30-26(33)17-20)22-9-11-29-27-23(22)3-2-4-24(27)28/h2-12,17-18H,13-16H2,1H3

> <INCHI_KEY>
DPUVNRVZWZDFFD-UHFFFAOYSA-N

> <FORMULA>
C27H24FN5

> <MOLECULAR_WEIGHT>
437.522

> <EXACT_MASS>
437.201573956

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.013673373529831

> <JCHEM_AVERAGE_POLARIZABILITY>
49.60685683035429

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-fluoro-4-{7-[4-(4-methylpiperazin-1-yl)phenyl]imidazo[1,2-a]pyridin-3-yl}quinoline

> <JCHEM_LOGP>
4.229521301333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.663106646767128

> <JCHEM_POLAR_SURFACE_AREA>
36.67

> <JCHEM_REFRACTIVITY>
130.7027

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
8-fluoro-4-{7-[4-(4-methylpiperazin-1-yl)phenyl]imidazo[1,2-a]pyridin-3-yl}quinoline

> <JCHEM_VEBER_RULE>
1

$$$$

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 3-(4-(8-Fluoroquinoline) imidazole(1,2-a)pyridine-7-(1-phenyl-4-(1-(4-methyl piperazine) (DB18034)

Structure for 3-(4-(8-Fluoroquinoline) imidazole(1,2-a)pyridine-7-(1-phenyl-4-(1-(4-methyl piperazine) (DB18034)