3D structure for (2e)-N-Allyl-4-{[3-(4-Bromophenyl)-5-Fluoro-1-Methyl-1h-Indazol-6-Yl]Oxy}-N-Methyl-2-Buten-1-Amine (DB02139)

445990
  -OEChem-10051719493D

51 53  0     1  0  0  0  0  0999 V2000
    8.5729   -2.5548   -0.5170 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1654   -1.8670    1.8959 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7670    0.3176    1.5058 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1548    2.4000   -0.5446 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4165    1.9982   -0.7714 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1228    0.2333   -0.7674 N   0  0  1  0  0  0  0  0  0  0  0  0
    2.1970    0.3630    0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3707    1.4648    0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4386    0.7586   -0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0331    1.4922    0.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6804   -0.7848    0.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6486   -0.0218   -0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4668    0.3420    1.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3412   -0.7782    1.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7539    3.7255   -0.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5614    0.0386    0.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8982   -0.8324   -1.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1207   -0.5647   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6950    1.1035    0.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4349   -0.4111   -0.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7563    0.0451   -0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0483    0.4813    0.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7325   -0.7173    0.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0692   -1.5883   -1.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1881    1.5834   -0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9864   -1.5307   -0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4006   -1.7967   -1.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6894   -2.8993   -0.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562    2.3894    0.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2964   -1.6633    1.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5894    4.2234   -1.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9124    3.6326   -1.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4632    4.2887   -0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3775    0.6676    1.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1929   -0.8882   -2.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3965   -0.7107    0.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0220   -1.5628   -0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7333    2.1128    1.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4136    1.1704   -0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8070   -0.4263    0.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1587    0.1659   -1.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3349    0.1293   -1.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4691    0.3989    1.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4367   -0.6612    1.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2519   -2.2173   -2.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3846    1.5775    0.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9889    2.1566   -0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2710    2.1511   -0.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1338   -1.9035   -2.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6507   -3.8752   -1.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9654   -2.8503    0.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 14  1  0  0  0  0
  3 13  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  5  9  2  0  0  0  0
  6 18  1  0  0  0  0
  6 20  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  2  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 23  1  0  0  0  0
 16 34  1  0  0  0  0
 17 24  2  0  0  0  0
 17 35  1  0  0  0  0
 18 21  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 22  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 27  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 22  2  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 26  2  0  0  0  0
 23 44  1  0  0  0  0
 24 26  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 27 28  2  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02139

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(CC=C)C\C=C\COC1=CC2=C(C=C1F)C(=NN2C)C1=CC=C(Br)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H23BrFN3O/c1-4-11-26(2)12-5-6-13-28-21-15-20-18(14-19(21)24)22(25-27(20)3)16-7-9-17(23)10-8-16/h4-10,14-15H,1,11-13H2,2-3H3/b6-5+

> <INCHI_KEY>
YDWPQZUWZDRRSE-AATRIKPKSA-N

> <FORMULA>
C22H23BrFN3O

> <MOLECULAR_WEIGHT>
444.34

> <EXACT_MASS>
443.100853225

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9729928760643188

> <JCHEM_AVERAGE_POLARIZABILITY>
44.844595099830286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2E)-4-{[3-(4-bromophenyl)-5-fluoro-1-methyl-1H-indazol-6-yl]oxy}but-2-en-1-yl](methyl)(prop-2-en-1-yl)amine

> <ALOGPS_LOGP>
5.35

> <JCHEM_LOGP>
5.483952756666666

> <ALOGPS_LOGS>
-5.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.556585031001731

> <JCHEM_POLAR_SURFACE_AREA>
30.29

> <JCHEM_REFRACTIVITY>
127.8561

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$

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 (2e)-N-Allyl-4-{[3-(4-Bromophenyl)-5-Fluoro-1-Methyl-1h-Indazol-6-Yl]Oxy}-N-Methyl-2-Buten-1-Amine (DB02139)

Structure for (2e)-N-Allyl-4-{[3-(4-Bromophenyl)-5-Fluoro-1-Methyl-1h-Indazol-6-Yl]Oxy}-N-Methyl-2-Buten-1-Amine (DB02139)