3D structure for N-(3-TERT-BUTYL-1H-PYRAZOL-5-YL)-N'-{4-CHLORO-3-[(PYRIDIN-3-YLOXY)METHYL]PHENYL}UREA (DB08064)

5326866
  -OEChem-10051721143D

50 52  0     0  0  0  0  0  0999 V2000
    4.4865   -3.2979    0.0719 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7679    0.2610    0.4237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1809   -1.9850    0.3652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1656   -0.6141    0.3749 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8761   -0.9922    0.3526 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8708    0.1843   -0.1925 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6278   -0.3538   -0.2621 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6267    1.8764   -1.1577 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7055    1.2930   -0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2955    0.6559    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0137    1.7881   -1.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7727    2.4839    0.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8314    0.3125    0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1187    1.1956   -0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2414    0.1174   -0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9168   -0.8415    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -1.0505   -0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9887   -1.0745   -0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7774   -0.3871   -0.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2450   -0.3380   -0.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6022   -2.3818    0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0068   -2.4156   -0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8135   -3.0693    0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9084    1.0081    0.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4823    1.6249    1.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5019    1.1555   -0.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6401    2.3754    1.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1680    2.4691   -0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0107    2.2392   -1.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2904    2.5446   -1.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9729    0.9631   -2.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0426    3.2588    0.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7642    2.9507    0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5575    2.1631    1.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8133    0.7987    0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8676   -0.5520   -0.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6985   -0.0620    1.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8847    2.2017   -0.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8562   -1.3041    0.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5166    1.0895   -0.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5609    0.6194   -0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7574    0.6593   -0.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9942    0.4365   -1.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9720   -1.0126   -1.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2742   -2.9588    0.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8120   -4.1143    0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0401    1.5287    2.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1339    0.7156   -1.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1144    2.8711    2.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0699    3.0425   -0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 20  1  0  0  0  0
  2 24  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 39  1  0  0  0  0
  5 15  2  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 40  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 41  1  0  0  0  0
  8 26  1  0  0  0  0
  8 28  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 38  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  2  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 23  2  0  0  0  0
 21 45  1  0  0  0  0
 22 23  1  0  0  0  0
 23 46  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 27 28  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08064

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)(C)C1=NNC(NC(=O)NC2=CC=C(Cl)C(COC3=CC=CN=C3)=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H22ClN5O2/c1-20(2,3)17-10-18(26-25-17)24-19(27)23-14-6-7-16(21)13(9-14)12-28-15-5-4-8-22-11-15/h4-11H,12H2,1-3H3,(H3,23,24,25,26,27)

> <INCHI_KEY>
NTMADESEDXKNFZ-UHFFFAOYSA-N

> <FORMULA>
C20H22ClN5O2

> <MOLECULAR_WEIGHT>
399.874

> <EXACT_MASS>
399.14620268

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.006007964741003717

> <JCHEM_AVERAGE_POLARIZABILITY>
41.10542764070327

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(3-tert-butyl-1H-pyrazol-5-yl)-1-{4-chloro-3-[(pyridin-3-yloxy)methyl]phenyl}urea

> <ALOGPS_LOGP>
4.42

> <JCHEM_LOGP>
4.396210859

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.95627391633061

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.052615073459915

> <JCHEM_PKA_STRONGEST_BASIC>
4.788542937612052

> <JCHEM_POLAR_SURFACE_AREA>
91.92999999999999

> <JCHEM_REFRACTIVITY>
111.0111

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.41e-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 N-(3-TERT-BUTYL-1H-PYRAZOL-5-YL)-N'-{4-CHLORO-3-[(PYRIDIN-3-YLOXY)METHYL]PHENYL}UREA (DB08064)

Structure for N-(3-TERT-BUTYL-1H-PYRAZOL-5-YL)-N'-{4-CHLORO-3-[(PYRIDIN-3-YLOXY)METHYL]PHENYL}UREA (DB08064)