3D structure for N-({4-[(2-aminopyridin-4-yl)oxy]-3-fluorophenyl}carbamoyl)-2-(4-fluorophenyl)acetamide (DB06995)

17748441
  -OEChem-10051720543D

45 47  0     0  0  0  0  0  0999 V2000
    3.9477    1.9461    2.4768 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4840   -2.9143    0.5498 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1871    1.1541    0.1509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8153    0.7942   -2.0110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0368    0.7815   -1.7196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3636    1.4463    0.4304 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6002    1.3595   -0.1019 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8980   -2.5584   -0.7229 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4219   -3.5888    0.8378 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0021    1.4800   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9329    0.3060    0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0470    1.3705    0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7699    1.1671   -0.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8294    1.2245    0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7771   -0.5744    1.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9506    0.0984   -0.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8196    1.7015    1.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6658    0.9666   -0.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2107    1.6284    1.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0569    0.8937   -0.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2891    1.1570   -0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6389   -1.6623    1.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8123   -0.9895   -0.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6565   -1.8698    0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7536   -0.0759   -0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2975   -1.2228    0.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7814   -0.1687   -1.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8976   -2.4289    0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3150   -1.4219   -1.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5231    2.3100   -0.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7364    1.8609    0.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9867   -0.4240    1.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0812    0.7761   -1.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3505    2.0176    2.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1367    0.6970   -1.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5251    0.5871   -1.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7399    1.7485    1.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6859    1.6684    0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5177   -2.3482    2.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6044   -1.1517   -1.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.1836    1.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1563    0.7093   -1.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1181   -1.5480   -2.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8674   -4.4668    0.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0234   -3.4873    1.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 24  1  0  0  0  0
  3 14  1  0  0  0  0
  3 25  1  0  0  0  0
  4 13  2  0  0  0  0
  5 21  2  0  0  0  0
  6 12  1  0  0  0  0
  6 21  1  0  0  0  0
  6 37  1  0  0  0  0
  7 13  1  0  0  0  0
  7 21  1  0  0  0  0
  7 38  1  0  0  0  0
  8 28  2  0  0  0  0
  8 29  1  0  0  0  0
  9 28  1  0  0  0  0
  9 44  1  0  0  0  0
  9 45  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 22  1  0  0  0  0
 15 32  1  0  0  0  0
 16 23  2  0  0  0  0
 16 33  1  0  0  0  0
 17 19  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  2  0  0  0  0
 18 35  1  0  0  0  0
 20 36  1  0  0  0  0
 22 24  2  0  0  0  0
 22 39  1  0  0  0  0
 23 24  1  0  0  0  0
 23 40  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 41  1  0  0  0  0
 27 29  2  0  0  0  0
 27 42  1  0  0  0  0
 29 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06995

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC=CC(OC2=C(F)C=C(NC(=O)NC(=O)CC3=CC=C(F)C=C3)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H16F2N4O3/c21-13-3-1-12(2-4-13)9-19(27)26-20(28)25-14-5-6-17(16(22)10-14)29-15-7-8-24-18(23)11-15/h1-8,10-11H,9H2,(H2,23,24)(H2,25,26,27,28)

> <INCHI_KEY>
USBSTVPJNQLYEM-UHFFFAOYSA-N

> <FORMULA>
C20H16F2N4O3

> <MOLECULAR_WEIGHT>
398.3628

> <EXACT_MASS>
398.119046808

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9721124052774425

> <JCHEM_AVERAGE_POLARIZABILITY>
37.309817142832266

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{4-[(2-aminopyridin-4-yl)oxy]-3-fluorophenyl}-3-[2-(4-fluorophenyl)acetyl]urea

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
3.0339089796666663

> <ALOGPS_LOGS>
-5.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.071330140358633

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.320023356096222

> <JCHEM_PKA_STRONGEST_BASIC>
7.543726847364015

> <JCHEM_POLAR_SURFACE_AREA>
106.33999999999999

> <JCHEM_REFRACTIVITY>
103.4161

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.66e-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-({4-[(2-aminopyridin-4-yl)oxy]-3-fluorophenyl}carbamoyl)-2-(4-fluorophenyl)acetamide (DB06995)

Structure for N-({4-[(2-aminopyridin-4-yl)oxy]-3-fluorophenyl}carbamoyl)-2-(4-fluorophenyl)acetamide (DB06995)