3D structure for (1S)-1-(1H-INDOL-3-YLMETHYL)-2-(2-PYRIDIN-4-YL-[1,7]NAPHTYRIDIN-5-YLOXY)-EHYLAMINE (DB07204)

6914614
  -OEChem-10051720583D

51 55  0     1  0  0  0  0  0999 V2000
   -1.6826    2.3600   -0.5560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5970   -1.7971    1.0028 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8153    2.6950   -2.4701 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    0.8198    1.0549 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2231    2.3802    2.7635 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7861   -1.3096   -0.5566 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6017    0.3662   -1.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9473    1.7994   -1.3154 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7618   -0.6599   -0.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8456   -1.6844   -0.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0596    2.3284   -0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3951   -2.3940    0.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8257   -0.7376    0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001   -2.0933   -0.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7589   -3.4965    1.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7672    2.1559    0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9520   -3.1944   -0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4796    1.5675    0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5244   -3.8837    0.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3895    1.3810    1.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8641    1.1485   -1.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0647    2.5398    1.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9337    0.4290   -0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1101    0.5693   -1.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9729    1.8077    2.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2446   -0.1626   -0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3514    0.6361   -0.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4111   -1.5360   -0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5879    0.0200   -0.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6897   -2.0548   -0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2569    0.0762   -2.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5769    0.3387   -2.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9926    1.8403   -0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3675    3.3485    0.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2273    1.6912    0.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7292   -0.1519    0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2202   -2.0984    1.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8442    2.7122   -2.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0373    3.6499   -2.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1379   -1.5694   -1.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2035   -4.0336    2.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0094   -3.5134   -0.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0035   -4.7359    1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2011    1.2657   -1.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9899    3.0341    1.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4097    0.2434   -2.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6214    1.6971    3.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2644    1.7106   -0.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5743   -2.1933    0.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4805    0.5994   -0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8708   -3.1188   -0.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 37  1  0  0  0  0
  3  8  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  4 20  1  0  0  0  0
  4 23  2  0  0  0  0
  5 22  2  0  0  0  0
  5 25  1  0  0  0  0
  6 29  2  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 11  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 15  2  0  0  0  0
 13 36  1  0  0  0  0
 14 17  1  0  0  0  0
 14 40  1  0  0  0  0
 15 19  1  0  0  0  0
 15 41  1  0  0  0  0
 16 18  2  0  0  0  0
 16 22  1  0  0  0  0
 17 19  2  0  0  0  0
 17 42  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 43  1  0  0  0  0
 20 25  2  0  0  0  0
 21 24  2  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 48  1  0  0  0  0
 28 30  2  0  0  0  0
 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
 30 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07204

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](N)(COC1=C2C=CC(=NC2=CN=C1)C1=CC=NC=C1)CC1=CNC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C24H21N5O/c25-18(11-17-12-28-22-4-2-1-3-19(17)22)15-30-24-14-27-13-23-20(24)5-6-21(29-23)16-7-9-26-10-8-16/h1-10,12-14,18,28H,11,15,25H2/t18-/m0/s1

> <INCHI_KEY>
DQIXTEDFNFZMCM-SFHVURJKSA-N

> <FORMULA>
C24H21N5O

> <MOLECULAR_WEIGHT>
395.4564

> <EXACT_MASS>
395.174610319

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9958685393000654

> <JCHEM_AVERAGE_POLARIZABILITY>
43.626893267447095

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-(1H-indol-3-yl)-3-{[2-(pyridin-4-yl)-1,7-naphthyridin-5-yl]oxy}propan-2-amine

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
2.9456396160000002

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.107720192516574

> <JCHEM_PKA_STRONGEST_BASIC>
9.235372552183447

> <JCHEM_POLAR_SURFACE_AREA>
89.71000000000001

> <JCHEM_REFRACTIVITY>
114.967

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <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 (1S)-1-(1H-INDOL-3-YLMETHYL)-2-(2-PYRIDIN-4-YL-[1,7]NAPHTYRIDIN-5-YLOXY)-EHYLAMINE (DB07204)

Structure for (1S)-1-(1H-INDOL-3-YLMETHYL)-2-(2-PYRIDIN-4-YL-[1,7]NAPHTYRIDIN-5-YLOXY)-EHYLAMINE (DB07204)