3D structure for N-(2-hydroxy-1,1-dimethylethyl)-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indole-5-carboxamide (DB06834)

9968957
  -OEChem-10051720513D

49 52  0     0  0  0  0  0  0999 V2000
   -3.1183   -3.0223    1.8335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4302    0.2669    0.6337 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7027    3.8506   -0.1138 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9561   -1.2095   -0.3759 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0679   -0.6404   -0.5154 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2074   -2.7553   -0.6928 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8585   -2.3487   -0.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7359   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4225    1.7520   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4261    3.0650   -0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3436    0.6064   -0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8247    3.0662   -0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3035    1.0828    0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9688    0.7149    0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2574   -2.7157    1.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1340   -3.5390   -1.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0928   -1.9910   -1.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7782    3.4255   -0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3311    0.0124    0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7211    2.3959    0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6185    0.5835    0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1368   -0.7251    0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7189    5.2962   -0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1458   -1.4630   -0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3408   -1.3830    0.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4582   -2.7230    0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3882   -3.3382   -0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8117    3.5086   -0.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0669   -1.3150   -0.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6433   -0.3145    0.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8196   -1.9273    1.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9007   -3.6031    1.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7681   -4.4325   -1.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8522   -3.3143   -2.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2098   -3.7882   -0.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7157   -1.2206   -0.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7327   -2.8700   -1.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8047   -1.6282   -2.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0931    4.4630   -0.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7753    2.6597    0.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294    1.4125    0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123   -0.9152   -0.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7519    5.6512   -0.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1854    5.6088   -1.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2286    5.6851    0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1575   -0.8710    1.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5334   -2.2459    1.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3688   -3.2739    0.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4626   -4.3826   -0.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 47  1  0  0  0  0
  2 19  2  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  3 23  1  0  0  0  0
  4  7  1  0  0  0  0
  4 19  1  0  0  0  0
  4 29  1  0  0  0  0
  5 11  1  0  0  0  0
  5 24  1  0  0  0  0
  5 42  1  0  0  0  0
  6 24  1  0  0  0  0
  6 27  2  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 18  1  0  0  0  0
 11 21  2  0  0  0  0
 12 28  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  2  0  0  0  0
 18 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  1  0  0  0  0
 21 41  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 25 26  2  0  0  0  0
 25 46  1  0  0  0  0
 26 27  1  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06834

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C=C(C2=CC3=CC=CN=C3N2)C2=CC(=CC=C12)C(=O)NC(C)(C)CO

> <INCHI_IDENTIFIER>
InChI=1S/C21H22N4O2/c1-21(2,12-26)24-20(27)14-6-7-18-15(9-14)16(11-25(18)3)17-10-13-5-4-8-22-19(13)23-17/h4-11,26H,12H2,1-3H3,(H,22,23)(H,24,27)

> <INCHI_KEY>
XZRYCTLOGNCQDG-UHFFFAOYSA-N

> <FORMULA>
C21H22N4O2

> <MOLECULAR_WEIGHT>
362.425

> <EXACT_MASS>
362.174275968

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0003001572842201359

> <JCHEM_AVERAGE_POLARIZABILITY>
39.474963275770776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(1-hydroxy-2-methylpropan-2-yl)-1-methyl-3-{1H-pyrrolo[2,3-b]pyridin-2-yl}-1H-indole-5-carboxamide

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
2.1928280223333334

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.691348004401645

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.913160715386

> <JCHEM_PKA_STRONGEST_BASIC>
3.47769178722707

> <JCHEM_POLAR_SURFACE_AREA>
82.94

> <JCHEM_REFRACTIVITY>
105.2615

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.03e-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 N-(2-hydroxy-1,1-dimethylethyl)-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indole-5-carboxamide (DB06834)

Structure for N-(2-hydroxy-1,1-dimethylethyl)-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indole-5-carboxamide (DB06834)