3D structure for 3-[6-bromo-2-fluoro-3-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]-5-chlorobenzonitrile (DB08446)

24886843
  -OEChem-10051721213D

38 41  0     0  0  0  0  0  0999 V2000
   -2.4637   -4.3935    1.0535 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7956    1.5110    3.3689 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2911   -0.4418   -1.6196 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4368   -1.7125   -0.5405 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8719   -0.8380    0.4466 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3851    0.1727    1.1793 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0174    2.5635    0.9787 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3200    3.4512    0.2174 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7841    3.5791   -1.6116 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3701   -1.4093   -1.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0229   -0.4407   -0.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1765   -2.1323   -0.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9851    0.9236   -0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1053   -1.5963   -0.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3673   -3.3333   -0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8413    1.2621    0.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1964   -2.2611   -0.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2545    1.7707   -1.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2763   -3.9981    0.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0055   -3.4621    0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6417   -0.4494   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    3.0673   -0.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3195    0.5157   -0.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1706   -0.1416    1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5263    1.7886   -0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3773    1.1315    1.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0551    2.0965    1.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2204    2.7766   -0.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1034   -2.1592   -1.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0497   -0.9204   -2.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1462   -1.7829    0.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3608   -3.7611   -0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6049    1.5131   -2.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4440   -4.9326    0.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0190    3.9032   -1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6823    0.2658   -1.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6555   -0.8890    1.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2157    3.0896    1.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 26  1  0  0  0  0
  3 14  1  0  0  0  0
  4 17  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 31  1  0  0  0  0
  6 16  2  0  0  0  0
  7  8  2  0  0  0  0
  7 16  1  0  0  0  0
  8 22  1  0  0  0  0
  9 28  3  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  1  0  0  0  0
 14 17  1  0  0  0  0
 15 19  2  0  0  0  0
 15 32  1  0  0  0  0
 17 20  2  0  0  0  0
 18 22  2  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
 19 34  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 35  1  0  0  0  0
 23 25  2  0  0  0  0
 23 36  1  0  0  0  0
 24 26  1  0  0  0  0
 24 37  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  2  0  0  0  0
 27 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08446

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FC1=C(CC2=NNC3=NN=CC=C23)C=CC(Br)=C1OC1=CC(=CC(Cl)=C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C19H10BrClFN5O/c20-15-2-1-11(7-16-14-3-4-24-26-19(14)27-25-16)17(22)18(15)28-13-6-10(9-23)5-12(21)8-13/h1-6,8H,7H2,(H,25,26,27)

> <INCHI_KEY>
OHQMEDBYNUAVNE-UHFFFAOYSA-N

> <FORMULA>
C19H10BrClFN5O

> <MOLECULAR_WEIGHT>
458.671

> <EXACT_MASS>
456.974128526

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0006070667729561971

> <JCHEM_AVERAGE_POLARIZABILITY>
38.92921240668893

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[6-bromo-2-fluoro-3-({1H-pyrazolo[3,4-c]pyridazin-3-yl}methyl)phenoxy]-5-chlorobenzonitrile

> <ALOGPS_LOGP>
4.37

> <JCHEM_LOGP>
4.303919962666666

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.21213218589034

> <JCHEM_PKA_STRONGEST_BASIC>
1.7960577938807332

> <JCHEM_POLAR_SURFACE_AREA>
87.48

> <JCHEM_REFRACTIVITY>
107.65190000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.90e-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 3-[6-bromo-2-fluoro-3-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]-5-chlorobenzonitrile (DB08446)

Structure for 3-[6-bromo-2-fluoro-3-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]-5-chlorobenzonitrile (DB08446)