3D structure for GDC-0810 (DB12253)

56941241
  -OEChem-10051722433D

52 55  0     0  0  0  0  0  0999 V2000
   -0.0609    2.9080    2.5762 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5037    4.7472   -0.6282 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6903   -3.2564   -1.4451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4067   -3.6706    0.7803 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9249   -2.5028    0.3001 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1498   -2.8161   -0.9869 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1854    0.3834    0.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1992    1.7454   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297   -0.3641    0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4626    2.5921   -0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1354   -0.3213    0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0457    2.5451   -0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0227   -0.8852   -0.8774 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2233   -1.6035   -0.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0147   -0.5515    1.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7844   -1.7755    0.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2097   -1.2644    1.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7447   -0.8150   -0.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7542   -0.4831    1.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0259    2.7293   -1.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6802    3.1050    0.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5796    2.7289   -1.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1126   -2.2673   -1.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9728   -1.4705   -0.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9823   -1.1387    1.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5916   -1.6326    0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8484    3.8487    0.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7478    3.4726   -1.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3821    4.0325   -0.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8718   -2.3168    0.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7347   -2.4983   -0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0120   -3.2045   -0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2364    2.1737    0.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2672    3.5938    0.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5709   -0.7448   -1.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5475   -0.1416    2.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6657   -1.4107    2.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724   -0.7002   -1.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2871   -0.1196    2.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3255    3.2511   -2.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2556    1.7596   -1.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9523    3.3127   -1.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1015    2.2983   -2.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0461   -2.3729   -2.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3997   -1.8551   -1.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4484   -1.2572    2.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5930   -2.8179    0.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3557    4.2919    1.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1642    3.6153   -2.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1326   -2.6917    1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5468   -2.1279   -1.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5507   -3.7182   -1.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 29  1  0  0  0  0
  3 32  1  0  0  0  0
  3 52  1  0  0  0  0
  4 32  2  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 47  1  0  0  0  0
  6 23  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 15  1  0  0  0  0
 10 20  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 18  2  0  0  0  0
 11 19  1  0  0  0  0
 12 21  2  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  2  0  0  0  0
 14 23  1  0  0  0  0
 15 17  2  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 17 37  1  0  0  0  0
 18 24  1  0  0  0  0
 18 38  1  0  0  0  0
 19 25  2  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 27  1  0  0  0  0
 22 28  2  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 26  2  0  0  0  0
 24 45  1  0  0  0  0
 25 26  1  0  0  0  0
 25 46  1  0  0  0  0
 26 30  1  0  0  0  0
 27 29  2  0  0  0  0
 27 48  1  0  0  0  0
 28 29  1  0  0  0  0
 28 49  1  0  0  0  0
 30 31  2  0  0  0  0
 30 50  1  0  0  0  0
 31 32  1  0  0  0  0
 31 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12253

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC\C(=C(\C1=CC=C(\C=C\C(O)=O)C=C1)C1=CC=C2NN=CC2=C1)C1=CC=C(F)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C26H20ClFN2O2/c1-2-21(22-10-9-20(28)14-23(22)27)26(18-8-11-24-19(13-18)15-29-30-24)17-6-3-16(4-7-17)5-12-25(31)32/h3-15H,2H2,1H3,(H,29,30)(H,31,32)/b12-5+,26-21+

> <INCHI_KEY>
BURHGPHDEVGCEZ-KJGLQBJMSA-N

> <FORMULA>
C26H20ClFN2O2

> <MOLECULAR_WEIGHT>
446.91

> <EXACT_MASS>
446.1197338

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
46.20446052816823

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3-{4-[(1E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-en-1-yl]phenyl}prop-2-enoic acid

> <ALOGPS_LOGP>
6.36

> <JCHEM_LOGP>
6.722897628

> <ALOGPS_LOGS>
-6.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.037640620580262

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.868364370071363

> <JCHEM_PKA_STRONGEST_BASIC>
1.6308332830153933

> <JCHEM_POLAR_SURFACE_AREA>
65.97999999999999

> <JCHEM_REFRACTIVITY>
135.98669999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.98e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-{4-[(1E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-en-1-yl]phenyl}prop-2-enoic acid

> <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 GDC-0810 (DB12253)

Structure for GDC-0810 (DB12253)