3D structure for 5-[3-(2-METHOXYPHENYL)-1H-PYRROLO[2,3-B]PYRIDIN-5-YL]-N,N-DIMETHYLPYRIDINE-3-CARBOXAMIDE (DB08350)

16750094
  -OEChem-10051721193D

48 51  0     0  0  0  0  0  0999 V2000
   -5.0785   -0.4640    1.4255 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8554    0.8345   -1.7079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4268   -3.0110   -0.5175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0395   -2.8711   -0.2255 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4423   -0.2312    0.2883 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7893    2.3723    1.0701 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5744   -0.9596   -0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9815   -0.8572   -0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2608   -2.3149   -0.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5141   -0.0571   -0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8243    0.3033   -0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7723   -0.5799    0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4789   -2.1351   -0.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9062    0.2957    0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9425   -1.9562   -0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8465    0.4686    0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6109    1.2737   -1.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1670   -0.0512   -0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2390    0.8124   -0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7714    1.5077    0.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6551    1.6044    0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4197    2.4094   -1.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4417    2.5747   -0.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5680    0.4791   -0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9997    2.0011    0.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7834   -0.6145   -0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0628   -0.6314    1.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1464   -0.2024    2.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7207    1.0077   -0.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4842   -2.5075   -0.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4990   -4.0163   -0.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9184   -2.4212    0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8225    1.1625   -2.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3413   -0.9743   -0.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8314    1.8468    1.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4678    1.8043    1.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2544    3.1645   -2.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0709    3.4594   -0.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7968    2.7151    0.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5098   -0.1587    0.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9873   -0.2794   -1.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8698   -1.7039   -0.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1292   -1.7217    1.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0566   -0.3290    1.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7729   -0.1852    2.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1871   -1.0447    3.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1144   -0.1706    1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9586    0.6952    2.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 28  1  0  0  0  0
  2 24  2  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  3 31  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  2  0  0  0  0
  5 24  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 20  2  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
 10 12  2  0  0  0  0
 10 29  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 30  1  0  0  0  0
 14 18  2  0  0  0  0
 14 20  1  0  0  0  0
 15 32  1  0  0  0  0
 16 21  2  0  0  0  0
 17 22  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 18 34  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  2  0  0  0  0
 20 35  1  0  0  0  0
 21 23  1  0  0  0  0
 21 36  1  0  0  0  0
 22 23  2  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08350

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=CC=C1C1=CNC2=C1C=C(C=N2)C1=CC(=CN=C1)C(=O)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C22H20N4O2/c1-26(2)22(27)16-8-14(10-23-11-16)15-9-18-19(13-25-21(18)24-12-15)17-6-4-5-7-20(17)28-3/h4-13H,1-3H3,(H,24,25)

> <INCHI_KEY>
GYQRHHQPEMOLKH-UHFFFAOYSA-N

> <FORMULA>
C22H20N4O2

> <MOLECULAR_WEIGHT>
372.4198

> <EXACT_MASS>
372.158625904

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00017947161056960947

> <JCHEM_AVERAGE_POLARIZABILITY>
40.15404190536035

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
2.438896894

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.583816973814194

> <JCHEM_PKA_STRONGEST_BASIC>
3.331310123036284

> <JCHEM_POLAR_SURFACE_AREA>
71.11000000000001

> <JCHEM_REFRACTIVITY>
108.39069999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <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 5-[3-(2-METHOXYPHENYL)-1H-PYRROLO[2,3-B]PYRIDIN-5-YL]-N,N-DIMETHYLPYRIDINE-3-CARBOXAMIDE (DB08350)

Structure for 5-[3-(2-METHOXYPHENYL)-1H-PYRROLO[2,3-B]PYRIDIN-5-YL]-N,N-DIMETHYLPYRIDINE-3-CARBOXAMIDE (DB08350)