3D structure for 3-[3-chloro-5-(5-{[(1S)-1-phenylethyl]amino}isoxazolo[5,4-c]pyridin-3-yl)phenyl]propan-1-ol (DB06897)

24941248
  -OEChem-10051720523D

51 54  0     1  0  0  0  0  0999 V2000
   -6.3186   -1.7382   -1.5364 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3255   -3.5949    1.2018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2615    5.5780   -0.3816 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4022    0.2485   -1.4942 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6363   -3.1329    1.1674 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4699   -1.8197   -0.3147 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076    0.2286   -1.7290 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2794   -1.6572    0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1608    2.2153    1.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0510    0.8232    0.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7859   -1.2173    0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5856   -1.9790    0.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5518    0.6692   -0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7314   -0.7809   -0.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8881    0.0848    0.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6591    3.2566    0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3563   -0.6316   -0.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4787   -2.7127    0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1307    1.0841   -2.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1117    0.2592   -0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8466   -1.7812   -0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0096   -1.0430   -0.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8452   -2.8109    0.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7266    4.6719    0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8035    0.1275   -0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9857    1.6166    0.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4892    0.5331    0.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6712    2.0224    1.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9230    1.4806    1.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1185   -0.7945   -1.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5941    2.3021    1.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2034    2.4305    1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8903    1.1141   -1.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0659    0.5301    1.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2444    3.2021   -0.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6250    3.0355   -0.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1872    0.2188   -1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8512    2.1324   -2.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2021    1.0579   -3.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5876    0.7263   -3.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0171    0.8370   -0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7701   -2.7957   -0.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4483   -3.6299    0.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7554    4.9395    0.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0952    4.7723    1.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2561   -0.6102   -0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0224    2.0742    0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4641    0.1118    1.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2328    2.7635    2.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4573    1.7974    2.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3158    6.4706    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2  5  1  0  0  0  0
  2 18  1  0  0  0  0
  3 24  1  0  0  0  0
  3 51  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 33  1  0  0  0  0
  5 12  2  0  0  0  0
  6 14  2  0  0  0  0
  6 23  1  0  0  0  0
  7 13  1  0  0  0  0
  7 19  1  0  0  0  0
  7 30  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  2  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 15  2  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  2  0  0  0  0
 13 25  2  0  0  0  0
 13 26  1  0  0  0  0
 14 17  1  0  0  0  0
 15 34  1  0  0  0  0
 16 24  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 23  2  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 22  2  0  0  0  0
 20 41  1  0  0  0  0
 21 22  1  0  0  0  0
 21 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 27  1  0  0  0  0
 25 46  1  0  0  0  0
 26 28  2  0  0  0  0
 26 47  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
 29 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06897

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](C)(NC1=CC2=C(ON=C2C2=CC(Cl)=CC(CCCO)=C2)C=N1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H22ClN3O2/c1-15(17-7-3-2-4-8-17)26-22-13-20-21(14-25-22)29-27-23(20)18-10-16(6-5-9-28)11-19(24)12-18/h2-4,7-8,10-15,28H,5-6,9H2,1H3,(H,25,26)/t15-/m0/s1

> <INCHI_KEY>
MMGKIHLBFPJYJL-HNNXBMFYSA-N

> <FORMULA>
C23H22ClN3O2

> <MOLECULAR_WEIGHT>
407.893

> <EXACT_MASS>
407.14005467

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.4765673680324626e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
43.850663582958106

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[3-chloro-5-(5-{[(1S)-1-phenylethyl]amino}-[1,2]oxazolo[5,4-c]pyridin-3-yl)phenyl]propan-1-ol

> <ALOGPS_LOGP>
5.34

> <JCHEM_LOGP>
4.950280935

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.75099584222639

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.956243361974193

> <JCHEM_PKA_STRONGEST_BASIC>
2.1698302563073377

> <JCHEM_POLAR_SURFACE_AREA>
71.18

> <JCHEM_REFRACTIVITY>
116.95039999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic 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 3-[3-chloro-5-(5-{[(1S)-1-phenylethyl]amino}isoxazolo[5,4-c]pyridin-3-yl)phenyl]propan-1-ol (DB06897)

Structure for 3-[3-chloro-5-(5-{[(1S)-1-phenylethyl]amino}isoxazolo[5,4-c]pyridin-3-yl)phenyl]propan-1-ol (DB06897)