3D structure for (2S)-1-(6H-INDOL-3-YL)-3-{[5-(7H-PYRAZOLO[3,4-C]PYRIDIN-5-YL)PYRIDIN-3-YL]OXY}PROPAN-2-AMINE (DB07124)

46937052
  -OEChem-10051720563D

49 53  0     1  0  0  0  0  0999 V2000
   -2.4910   -1.6362   -0.9830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1011   -1.5300   -0.3953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8410    2.1959   -1.6884 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1209    0.5802   -0.4483 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1382   -3.2183    1.3291 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7745    1.1882   -0.6135 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7145    0.1126   -0.3013 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6831    0.4377   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8008   -0.9357   -0.7179 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4315    1.1671   -0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4425    1.6499    0.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7039   -1.9228   -0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4556    2.2860   -0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9698    1.5560   -1.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2912    1.5979    1.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3606    2.8506    0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1150    2.8445    1.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1991    2.1586    2.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3260   -1.8951   -0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9887   -1.4319    0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2331   -0.6490   -0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1788   -1.1460   -0.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056   -0.6778   -0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5677    0.7061   -0.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2896    1.4269   -0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5087   -1.3886    0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2541   -2.9111    0.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9571   -2.4688    1.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0227   -0.9469    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5210    1.0736   -0.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8053    0.2993    1.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7535   -0.7834   -1.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9893   -2.9469   -0.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5954   -1.8738    0.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5796    1.3029   -2.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0420    1.1155    2.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3761    3.3262   -0.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0226    3.8807    1.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8392    2.3428    1.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8475   -0.9071   -0.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2218   -2.3976   -0.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0699    2.1266    3.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2043   -0.3572   -1.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2572    2.2941   -0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.7885   -1.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5503   -2.4344    0.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0920   -3.5626    0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8095   -2.7376    1.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4158   -1.9310    0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 19  1  0  0  0  0
  2  9  1  0  0  0  0
  2 40  1  0  0  0  0
  2 41  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  2  0  0  0  0
  4 21  2  0  0  0  0
  4 25  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  2  0  0  0  0
  6  7  1  0  0  0  0
  6 24  2  0  0  0  0
  7 29  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 12  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 16  2  0  0  0  0
 14 35  1  0  0  0  0
 15 18  2  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 42  1  0  0  0  0
 19 22  1  0  0  0  0
 19 27  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 28  1  0  0  0  0
 21 26  1  0  0  0  0
 22 43  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  2  0  0  0  0
 23 29  1  0  0  0  0
 24 25  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07124

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](N)(COC1=CN=CC(=C1)C1=NCC2=NN=CC2=C1)CC1=C2C=CCC=C2N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H20N6O/c23-17(5-14-9-25-20-4-2-1-3-19(14)20)13-29-18-6-15(8-24-11-18)21-7-16-10-27-28-22(16)12-26-21/h1,3-4,6-11,17H,2,5,12-13,23H2/t17-/m0/s1

> <INCHI_KEY>
CCIACUJJBPSOHE-KRWDZBQOSA-N

> <FORMULA>
C22H20N6O

> <MOLECULAR_WEIGHT>
384.4338

> <EXACT_MASS>
384.169859292

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.1609258722333156

> <JCHEM_AVERAGE_POLARIZABILITY>
41.88986110729101

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-(6H-indol-3-yl)-3-[(5-{7H-pyrazolo[3,4-c]pyridin-5-yl}pyridin-3-yl)oxy]propan-2-amine

> <ALOGPS_LOGP>
2.13

> <JCHEM_LOGP>
-0.008304440999999163

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.843551323291322

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.331914606970148

> <JCHEM_PKA_STRONGEST_BASIC>
9.49594572577598

> <JCHEM_POLAR_SURFACE_AREA>
97.58

> <JCHEM_REFRACTIVITY>
115.7251

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.84e-02 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 (2S)-1-(6H-INDOL-3-YL)-3-{[5-(7H-PYRAZOLO[3,4-C]PYRIDIN-5-YL)PYRIDIN-3-YL]OXY}PROPAN-2-AMINE (DB07124)

Structure for (2S)-1-(6H-INDOL-3-YL)-3-{[5-(7H-PYRAZOLO[3,4-C]PYRIDIN-5-YL)PYRIDIN-3-YL]OXY}PROPAN-2-AMINE (DB07124)