3D structure for 1-(3-fluoro-4-(7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydro-1H-isoindo-1-4-yl)-phenyl)-3-(3-trifluoromethyl-phenyl)-urea (DB18632)

66981446
  -OEChem-10042313443D

56 60  0     0  0  0  0  0  0999 V2000
    1.2579   -1.3709   -1.2566 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9644   -0.1137   -0.2029 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0302    0.0312    1.7552 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9724    1.7245    0.4012 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7792    1.9697   -1.4340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3911   -0.9702   -0.9517 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5034    2.4986   -1.6203 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8132   -1.5052   -0.0617 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0765    0.5486    0.7409 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6697    0.4068    0.8012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9307    0.1607    0.3971 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6928    0.8655   -0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0823    0.7409   -0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2467    2.0002   -1.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9392   -0.0019    0.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7683   -0.2306    0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6063    1.7857   -1.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6091   -0.9959    1.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4989    0.1006    0.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0109   -1.1090    1.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2025   -0.3637    0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7027   -0.5976   -0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    0.9007    1.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1625   -1.3082    0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6868   -0.4954   -0.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4839    1.0030    1.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2801    0.3049    0.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3002   -0.0339    0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1418   -2.3335   -0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6433   -0.2151   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1733   -0.2356   -0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3633    0.2433    0.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5878   -0.1480   -0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2079   -1.1057   -1.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6224   -1.0181   -1.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4325   -1.4968   -1.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8599    0.3638    0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6225    1.6769   -1.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7681    2.7981   -0.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5712    3.2880   -2.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0547   -1.7000    1.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4895   -1.8953    1.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5114    1.4520    2.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3532   -2.3433   -0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2320   -1.0661   -0.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9328    1.6304    2.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2170    0.4959    0.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1662   -1.9766   -0.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0269   -2.5982   -1.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0123   -3.2410    0.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0278    1.0085    1.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9875    0.7959    1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3402    0.9219    1.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3333   -1.5197   -1.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5655   -1.3351   -1.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4607   -2.1742   -2.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 37  1  0  0  0  0
  3 37  1  0  0  0  0
  4 37  1  0  0  0  0
  5 17  2  0  0  0  0
  6 30  2  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  7 40  1  0  0  0  0
  8 21  1  0  0  0  0
  8 24  1  0  0  0  0
  8 44  1  0  0  0  0
  9 21  2  0  0  0  0
  9 28  1  0  0  0  0
 10 27  1  0  0  0  0
 10 30  1  0  0  0  0
 10 51  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 52  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 18 20  2  0  0  0  0
 18 41  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 42  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  2  0  0  0  0
 23 43  1  0  0  0  0
 24 28  2  0  0  0  0
 24 29  1  0  0  0  0
 25 27  2  0  0  0  0
 25 45  1  0  0  0  0
 26 27  1  0  0  0  0
 26 46  1  0  0  0  0
 28 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 31 32  1  0  0  0  0
 31 34  2  0  0  0  0
 32 33  2  0  0  0  0
 32 53  1  0  0  0  0
 33 35  1  0  0  0  0
 33 37  1  0  0  0  0
 34 36  1  0  0  0  0
 34 54  1  0  0  0  0
 35 36  2  0  0  0  0
 35 55  1  0  0  0  0
 36 56  1  0  0  0  0
M  END
> <DATABASE_ID>
DB18632

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CNC(=N1)C1=CC=C(C2=C1C(=O)NC2)C1=CC=C(NC(=O)NC2=CC=CC(=C2)C(F)(F)F)C=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C26H19F4N5O2/c1-13-11-31-23(33-13)19-8-7-17(20-12-32-24(36)22(19)20)18-6-5-16(10-21(18)27)35-25(37)34-15-4-2-3-14(9-15)26(28,29)30/h2-11H,12H2,1H3,(H,31,33)(H,32,36)(H2,34,35,37)

> <INCHI_KEY>
BOLRZWTVMUHQQU-UHFFFAOYSA-N

> <FORMULA>
C26H19F4N5O2

> <MOLECULAR_WEIGHT>
509.465

> <EXACT_MASS>
509.147487524

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.4775298452236991

> <JCHEM_AVERAGE_POLARIZABILITY>
48.13357064708322

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{3-fluoro-4-[7-(4-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydro-1H-isoindol-4-yl]phenyl}-1-[3-(trifluoromethyl)phenyl]urea

> <JCHEM_LOGP>
4.649644997666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.658770136403726

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.28192268415448

> <JCHEM_PKA_STRONGEST_BASIC>
5.939937853419391

> <JCHEM_POLAR_SURFACE_AREA>
98.91

> <JCHEM_REFRACTIVITY>
142.55669999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-{3-fluoro-4-[7-(4-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl}-1-[3-(trifluoromethyl)phenyl]urea

> <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 1-(3-fluoro-4-(7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydro-1H-isoindo-1-4-yl)-phenyl)-3-(3-trifluoromethyl-phenyl)-urea (DB18632)

Structure for 1-(3-fluoro-4-(7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydro-1H-isoindo-1-4-yl)-phenyl)-3-(3-trifluoromethyl-phenyl)-urea (DB18632)