3D structure for 1-ethyl-N-(phenylmethyl)-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide (DB06909)

9821178
  -OEChem-10051720533D

53 56  0     0  0  0  0  0  0999 V2000
    1.3276    4.2804    0.4733 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9568    0.7437   -2.0207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0997    1.7780   -0.6156 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4136   -1.3404    0.3136 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3606   -2.3025   -0.5287 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9446   -0.1425    0.6183 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6349   -1.3320   -1.2404 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0421    2.6258    0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2143    2.3151    1.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    4.0966    0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4744    2.8849    0.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2644    4.5497   -0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5119    0.4588   -0.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8003    0.0761   -0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6708   -0.5943   -0.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1331   -1.2695   -0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9590    0.7156    0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1330   -1.9053   -0.9428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6815   -0.3332   -1.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2027   -2.5358    0.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0342   -3.1287    1.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0217   -1.2123   -1.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463   -1.3125   -0.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3085   -0.1611    0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4312   -2.5553   -0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1675   -0.2539    1.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2902   -2.6480    1.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6584   -1.4974    1.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9189    2.4444    1.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0971    2.7856    2.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3334    1.2395    1.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8771    4.2866   -0.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2803    4.6995    1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3234    2.7607    1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7282    2.3704   -0.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424    5.6306   -0.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4772    4.0714   -1.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5297    2.0471   -1.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1358    1.7703    0.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5262   -2.7414   -1.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9059   -3.2608   -0.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2520   -2.2775    0.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3767   -2.1792   -0.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9905   -3.4015    2.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6470   -4.0291    1.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3380   -2.4154    2.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1917   -0.2736   -2.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2257   -2.0206   -2.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9314    0.8121   -0.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1495   -3.4584   -0.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4536    0.6420    1.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719   -3.6163    1.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3270   -1.5697    2.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 19  2  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  3 38  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 20  1  0  0  0  0
  5 16  2  0  0  0  0
  5 18  1  0  0  0  0
  6 17  2  0  0  0  0
  7 19  1  0  0  0  0
  7 22  1  0  0  0  0
  7 43  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 20 21  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 23  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 49  1  0  0  0  0
 25 27  2  0  0  0  0
 25 50  1  0  0  0  0
 26 28  2  0  0  0  0
 26 51  1  0  0  0  0
 27 28  1  0  0  0  0
 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06909

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCN1N=CC2=C1N=CC(C(=O)NCC1=CC=CC=C1)=C2NC1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C21H25N5O2/c1-2-26-20-17(14-24-26)19(25-16-8-10-28-11-9-16)18(13-22-20)21(27)23-12-15-6-4-3-5-7-15/h3-7,13-14,16H,2,8-12H2,1H3,(H,22,25)(H,23,27)

> <INCHI_KEY>
QZGJNFBMYYEFGM-UHFFFAOYSA-N

> <FORMULA>
C21H25N5O2

> <MOLECULAR_WEIGHT>
379.4555

> <EXACT_MASS>
379.200825069

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
5.468593496000259e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
41.86235565374285

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-benzyl-1-ethyl-4-[(oxan-4-yl)amino]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
1.809335037666667

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.724919209452464

> <JCHEM_PKA_STRONGEST_BASIC>
1.7381438308865635

> <JCHEM_POLAR_SURFACE_AREA>
81.07000000000001

> <JCHEM_REFRACTIVITY>
121.09039999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.73e-02 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 1-ethyl-N-(phenylmethyl)-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide (DB06909)

Structure for 1-ethyl-N-(phenylmethyl)-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide (DB06909)