3D structure for 3-[2-bromo-4-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]-5-methylbenzonitrile (DB08444)

25102779
  -OEChem-10051721203D

41 44  0     0  0  0  0  0  0999 V2000
    1.1050    2.5020   -2.9200 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8477    1.8218   -0.4220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1707   -0.1734    2.0097 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8232   -1.3520    1.9284 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2144   -2.2239    0.1407 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6775   -1.8670   -1.0890 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794   -4.0148   -1.1492 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6853    1.9610    0.8335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3266    0.6372    0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2029    1.9251    0.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1369   -0.0689    0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7848    2.1811   -0.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2628    1.6370    1.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4210   -1.2934    0.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5133    1.8606   -0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5734    2.1490   -1.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0952    1.6045    1.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5723    0.3501   -1.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5158    0.6314   -0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4264   -0.5612    0.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7528    0.6385    0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3698   -0.6625   -1.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9524   -0.5752   -0.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8630   -1.7679    0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6259   -1.7749   -0.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7491   -0.5532    1.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0485   -3.0109   -0.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8010    2.4903    1.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2086    2.5943    0.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6349    0.0143    2.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5219    2.4033   -1.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5737    1.4430    2.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8138    1.3906    1.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3547    1.2788   -1.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1867    1.5830    0.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8221   -0.5396   -2.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9965   -0.5932   -1.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3919   -2.7019    0.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5558   -0.4865    0.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8323    0.2947    2.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8898   -1.4626    1.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 15  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 30  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  2  0  0  0  0
  5 14  1  0  0  0  0
  6 22  1  0  0  0  0
  7 27  3  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 18  1  0  0  0  0
 12 16  1  0  0  0  0
 12 31  1  0  0  0  0
 13 17  2  0  0  0  0
 13 32  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 33  1  0  0  0  0
 18 22  2  0  0  0  0
 18 34  1  0  0  0  0
 19 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  2  0  0  0  0
 20 26  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 25  2  0  0  0  0
 23 37  1  0  0  0  0
 24 25  1  0  0  0  0
 24 38  1  0  0  0  0
 25 27  1  0  0  0  0
 26 39  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08444

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC(=CC(OC2=C(Br)C=C(CC3=NNC4=NN=CC=C34)C=C2)=C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C20H14BrN5O/c1-12-6-14(11-22)8-15(7-12)27-19-3-2-13(9-17(19)21)10-18-16-4-5-23-25-20(16)26-24-18/h2-9H,10H2,1H3,(H,24,25,26)

> <INCHI_KEY>
YYGZQXRLQMFHDH-UHFFFAOYSA-N

> <FORMULA>
C20H14BrN5O

> <MOLECULAR_WEIGHT>
420.262

> <EXACT_MASS>
419.038172742

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0005305567659948417

> <JCHEM_AVERAGE_POLARIZABILITY>
38.06755769334493

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[2-bromo-4-({1H-pyrazolo[3,4-c]pyridazin-3-yl}methyl)phenoxy]-5-methylbenzonitrile

> <ALOGPS_LOGP>
4.39

> <JCHEM_LOGP>
4.070594739333334

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.269201180901742

> <JCHEM_PKA_STRONGEST_BASIC>
1.863047510592716

> <JCHEM_POLAR_SURFACE_AREA>
87.48

> <JCHEM_REFRACTIVITY>
107.67190000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

Viewer powered by 3dmol.js

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 3-[2-bromo-4-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]-5-methylbenzonitrile (DB08444)

Structure for 3-[2-bromo-4-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]-5-methylbenzonitrile (DB08444)