3D structure for (2S)-1-(3H-Indol-3-yl)-3-{[5-(6-isoquinolinyl)-3-pyridinyl]oxy}-2-propanamine (DB06959)

11840906
  -OEChem-03251823073D

52 56  0     1  0  0  0  0  0999 V2000
   -1.0827   -2.5269   -0.8207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8820    1.3754   -1.8354 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5563   -3.1596    0.2340 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7051   -4.0945    0.9268 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0525    3.4133   -0.2630 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6222   -0.1602   -0.0196 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3659   -0.9860    0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4592   -2.4168   -0.3866 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5084    1.2496    0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8558    0.1198   -1.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1565   -3.1935   -0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6726    2.0930   -0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2937    1.7517    1.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6195    3.4689   -0.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2389    3.1385    1.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4000    3.9903    0.7778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1665   -2.6974   -0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1206   -1.7023   -0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3796   -1.9037    0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4046   -0.8908    0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4929   -3.8629    0.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0367    1.4562   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0508    0.4602    0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3943    1.0766   -0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7491   -1.2596    0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6194   -3.1062    0.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7412   -0.2835   -0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7118    2.8166   -0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3457    2.0944   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7428    3.7394   -0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5194   -0.6267    0.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1347   -1.0393    1.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5131   -0.4731   -0.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6336   -2.3595   -1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0157   -0.6977   -2.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9810   -3.2740    0.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2459   -4.2027   -0.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1718    1.0951    2.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5723   -4.1134   -0.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4491   -2.7476   -0.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7442    4.1294   -1.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0707    3.5659    2.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3540    5.0669    0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8619   -0.7987   -0.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1915   -4.6975    0.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0104    0.7746    0.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0685   -2.2983    0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5619   -3.3383    1.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7842   -0.5901   -0.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6809    3.1564   -0.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4086    1.8709   -0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5312    4.8028   -0.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  2  0  0  0  0
  2 12  1  0  0  0  0
  3  8  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  4 21  1  0  0  0  0
  4 26  2  0  0  0  0
  5 29  2  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 11  1  0  0  0  0
  8 34  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  2  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  2  0  0  0  0
 18 19  2  0  0  0  0
 18 44  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  1  0  0  0  0
 20 23  2  0  0  0  0
 20 25  1  0  0  0  0
 21 45  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 28  1  0  0  0  0
 23 46  1  0  0  0  0
 24 27  1  0  0  0  0
 24 29  1  0  0  0  0
 25 27  2  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 30  2  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06959

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N([H])[C@H](COC1=CN=CC(=C1)C1=CC2=C(C=C1)C=NC=C2)CC1C=NC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C25H22N4O/c26-22(10-21-14-29-25-4-2-1-3-24(21)25)16-30-23-11-20(13-28-15-23)17-5-6-19-12-27-8-7-18(19)9-17/h1-9,11-15,21-22H,10,16,26H2/t21?,22-/m0/s1

> <INCHI_KEY>
BUCZDJYEOAQTHL-KEKNWZKVSA-N

> <FORMULA>
C25H22N4O

> <MOLECULAR_WEIGHT>
394.4684

> <EXACT_MASS>
394.179361346

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
44.235968276689476

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-(3H-indol-3-yl)-3-{[5-(isoquinolin-6-yl)pyridin-3-yl]oxy}propan-2-amine

> <ALOGPS_LOGP>
3.33

> <JCHEM_LOGP>
2.9900590766666664

> <ALOGPS_LOGS>
-6.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.150124693025955

> <JCHEM_PKA_STRONGEST_BASIC>
9.529598092900386

> <JCHEM_POLAR_SURFACE_AREA>
73.39

> <JCHEM_REFRACTIVITY>
119.38449999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.20e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-(3H-indol-3-yl)-3-{[5-(isoquinolin-6-yl)pyridin-3-yl]oxy}propan-2-amine

> <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 (2S)-1-(3H-Indol-3-yl)-3-{[5-(6-isoquinolinyl)-3-pyridinyl]oxy}-2-propanamine (DB06959)

Structure for (2S)-1-(3H-Indol-3-yl)-3-{[5-(6-isoquinolinyl)-3-pyridinyl]oxy}-2-propanamine (DB06959)