3D structure for (2S)-1-{[5-(1H-Indazol-5-yl)-3-pyridinyl]oxy}-3-(7aH-indol-3-yl)-2-propanamine (DB06977)

49866474
  -OEChem-03251823103D

50 54  0     1  0  0  0  0  0999 V2000
    2.0670    1.1718   -0.8392 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1884   -2.6204   -1.3183 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5729    2.0572   -1.3995 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3151   -0.8322   -0.5320 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0179    3.2956    1.2888 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0023   -2.1170   -0.7696 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9296   -0.1625   -0.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9032   -1.2132   -0.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4513    1.1195   -1.2952 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2004   -1.6883    0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2088   -2.7296    0.1555 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2995    1.8264   -0.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1953   -1.8326   -1.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1528   -1.2386    1.9598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8728   -2.5382    0.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9970   -1.3665    2.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8025   -1.9075    2.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9539    1.6682   -0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7206    1.0476    0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4086    1.6208    0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2971    1.0949   -0.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1256   -0.8573   -0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8405   -0.3196   -0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2335   -0.0234   -0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8502    1.8624    0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0394    2.7570    0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1362    1.3418   -0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2175    2.7121    1.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6696   -2.1284   -0.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3171    0.1058    0.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7822   -0.5896   -1.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1298    0.8552   -2.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5746   -3.7328    0.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2273    2.8579   -0.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5160    1.8372    0.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4973   -1.5653   -2.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0104   -0.7452    2.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188   -2.9574    0.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3387    1.6193   -1.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2929    2.8698   -1.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9076   -1.0059    3.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1450   -1.7861    2.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3684    0.2578   -1.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9872   -0.9876   -0.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7770    2.9315    0.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0146    1.9740    0.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590    3.2841    0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0203    3.1693    1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1479   -3.0622   -0.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2928   -0.5698   -0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 18  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  2  0  0  0  0
  3  9  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 50  1  0  0  0  0
  5 26  1  0  0  0  0
  5 28  2  0  0  0  0
  6 29  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  2  0  0  0  0
 14 37  1  0  0  0  0
 15 17  2  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 21  1  0  0  0  0
 18 26  2  0  0  0  0
 19 20  1  0  0  0  0
 19 23  2  0  0  0  0
 19 25  1  0  0  0  0
 20 21  2  0  0  0  0
 20 28  1  0  0  0  0
 21 43  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 29  1  0  0  0  0
 23 44  1  0  0  0  0
 24 27  1  0  0  0  0
 25 27  2  0  0  0  0
 25 45  1  0  0  0  0
 26 47  1  0  0  0  0
 27 46  1  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06977

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](N)(COC1=CN=CC(=C1)C1=CC2=CNN=C2C=C1)CC1=C2C=CC=CC2([H])N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H21N5O/c24-19(8-17-11-26-23-4-2-1-3-21(17)23)14-29-20-9-16(10-25-13-20)15-5-6-22-18(7-15)12-27-28-22/h1-7,9-13,19,23H,8,14,24H2,(H,27,28)/t19-,23?/m0/s1

> <INCHI_KEY>
CAASENZOSQYNPX-HSTJUUNISA-N

> <FORMULA>
C23H21N5O

> <MOLECULAR_WEIGHT>
383.4457

> <EXACT_MASS>
383.174610319

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
41.756423141241164

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-(7aH-indol-3-yl)-3-{[5-(2H-indazol-5-yl)pyridin-3-yl]oxy}propan-2-amine

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
1.9399145536666658

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.764883020975038

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.993404158998995

> <JCHEM_PKA_STRONGEST_BASIC>
9.495967739510451

> <JCHEM_POLAR_SURFACE_AREA>
89.18

> <JCHEM_REFRACTIVITY>
116.1211

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-(7aH-indol-3-yl)-3-{[5-(2H-indazol-5-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-{[5-(1H-Indazol-5-yl)-3-pyridinyl]oxy}-3-(7aH-indol-3-yl)-2-propanamine (DB06977)

Structure for (2S)-1-{[5-(1H-Indazol-5-yl)-3-pyridinyl]oxy}-3-(7aH-indol-3-yl)-2-propanamine (DB06977)