3D structure for Fasiglifam (DB12491)

24857286
  -OEChem-10051722473D

69 72  0     1  0  0  0  0  0999 V2000
    8.9797    3.9107   -0.2452 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5405    0.2362   -1.8960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6363   -1.1248    0.5770 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3183   -0.4536   -0.2642 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3950    3.1411    1.1713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6148    3.3227   -0.9591 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2691    3.2417   -0.1992 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4110    4.3323   -1.5143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2309    1.9408   -0.3157 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0220    1.2035    0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6892    0.9781   -1.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2958    2.1775    0.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6728    0.2716   -0.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2399    1.3719    1.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5443   -0.5176   -0.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7549   -0.3633    0.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1010    0.5741    1.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4770    2.9367    0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013   -2.2761    0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3058   -2.9112    0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3375   -2.0587   -0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0965   -2.8177   -0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1279   -1.5797    1.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3239   -2.3605   -1.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5351    1.6120   -0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7983    2.8914    0.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1523   -2.2051   -0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0997   -1.0518   -0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5321    0.7194    0.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3771   -0.9676    1.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5730   -1.7484   -1.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2106   -4.2301    0.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1919   -4.1365    0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3851   -1.4655    2.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7952   -3.0974   -2.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0383   -4.8427    0.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0835    5.3467    0.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9079    2.8885   -0.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1288    1.5148   -2.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4277    0.2483   -1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8772    2.7689    1.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6537    1.2262    1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4895    2.1089    2.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3385   -1.2120   -1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4746    0.6903    2.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1520   -1.5426   -1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1621   -2.7721   -0.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4686    1.0566   -0.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1641    1.8418   -1.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1940    2.6697    1.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8785    3.4754    0.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2207   -1.1757   -0.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9212    0.4270    1.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6044    1.2921    0.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7798   -0.4554    1.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1461   -1.8064   -2.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0998   -4.7948    0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1578   -4.6267    0.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253   -0.9593    2.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157   -2.4537    2.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9428   -0.8801    3.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6393   -4.1552   -2.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8549   -2.6555   -2.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4934   -3.0587   -3.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1125   -5.8693    1.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1770    3.6337    0.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0993    5.8155    0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8043    6.0374    0.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4203    5.0375    1.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1 26  1  0  0  0  0
  1 37  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 16  1  0  0  0  0
  3 21  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 18  1  0  0  0  0
  5 66  1  0  0  0  0
  6 18  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 38  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 18  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  2  0  0  0  0
 14 43  1  0  0  0  0
 15 16  2  0  0  0  0
 15 44  1  0  0  0  0
 16 17  1  0  0  0  0
 17 45  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 27  1  0  0  0  0
 20 32  2  0  0  0  0
 21 22  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 27  2  0  0  0  0
 22 33  1  0  0  0  0
 23 30  1  0  0  0  0
 23 34  1  0  0  0  0
 24 31  2  0  0  0  0
 24 35  1  0  0  0  0
 25 26  1  0  0  0  0
 25 29  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 52  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 30 55  1  0  0  0  0
 31 56  1  0  0  0  0
 32 36  1  0  0  0  0
 32 57  1  0  0  0  0
 33 36  2  0  0  0  0
 33 58  1  0  0  0  0
 34 59  1  0  0  0  0
 34 60  1  0  0  0  0
 34 61  1  0  0  0  0
 35 62  1  0  0  0  0
 35 63  1  0  0  0  0
 35 64  1  0  0  0  0
 36 65  1  0  0  0  0
 37 67  1  0  0  0  0
 37 68  1  0  0  0  0
 37 69  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12491

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC(OCCCS(C)(=O)=O)=CC(C)=C1C1=CC=CC(COC2=CC=C3[C@H](CC(O)=O)COC3=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H32O7S/c1-19-12-25(34-10-5-11-37(3,32)33)13-20(2)29(19)22-7-4-6-21(14-22)17-35-24-8-9-26-23(15-28(30)31)18-36-27(26)16-24/h4,6-9,12-14,16,23H,5,10-11,15,17-18H2,1-3H3,(H,30,31)/t23-/m1/s1

> <INCHI_KEY>
BZCALJIHZVNMGJ-HSZRJFAPSA-N

> <FORMULA>
C29H32O7S

> <MOLECULAR_WEIGHT>
524.63

> <EXACT_MASS>
524.186874544

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
58.346666438333955

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3S)-6-{[4'-(3-methanesulfonylpropoxy)-2',6'-dimethyl-[1,1'-biphenyl]-3-yl]methoxy}-2,3-dihydro-1-benzofuran-3-yl]acetic acid

> <ALOGPS_LOGP>
4.43

> <JCHEM_LOGP>
4.167613779666666

> <ALOGPS_LOGS>
-6.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.761862255690803

> <JCHEM_PKA_STRONGEST_BASIC>
-4.38311811464391

> <JCHEM_POLAR_SURFACE_AREA>
99.13

> <JCHEM_REFRACTIVITY>
142.6728

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.85e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3S)-6-{[4'-(3-methanesulfonylpropoxy)-2',6'-dimethyl-[1,1'-biphenyl]-3-yl]methoxy}-2,3-dihydro-1-benzofuran-3-yl]acetic 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 Fasiglifam (DB12491)

Structure for Fasiglifam (DB12491)