3D structure for Poziotinib (DB12114)

25127713
  -OEChem-10051722403D

54 57  0     0  0  0  0  0  0999 V2000
   -4.9917    4.1635   -1.6363 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.3439    4.0338    1.2950 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1840    1.9362   -2.1363 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3695   -1.4298   -0.7454 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7981    2.2671    1.0416 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4525   -4.1282   -0.0690 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5478    1.8330    0.6489 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2714   -4.1691    0.5348 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5436   -0.1584   -0.4503 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5765   -2.1727    0.1914 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6998   -0.3131    0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7472    0.9580   -0.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0508   -0.5734    0.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2483    2.1450    0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5325    0.6501    1.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7258    2.5613    0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2232   -2.1093   -0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008   -1.4447   -0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2666   -3.4576   -0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1795   -2.1360   -0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6933    3.7700   -0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1486   -3.4979    0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0883   -4.1382    0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4333   -1.5310   -0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8039    4.1369   -0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4241   -3.4701    0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4423    0.8442   -0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8625   -4.7578   -1.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7508    1.8921   -0.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0272    0.7909    1.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6443    2.8867   -0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9205    1.7853    1.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2291    2.8332    0.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9584   -0.1692    0.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7560    1.1755   -1.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4052    0.7928   -1.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7898   -0.8434   -0.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9778   -1.4402    1.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2979    3.0175   -0.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5496    2.3804    0.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8607    0.8644    2.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5255    0.4554    1.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0186   -0.3928   -0.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8028    4.3805   -0.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1418   -5.1938    0.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8053    5.0366   -1.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7259    3.5675   -0.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0079    0.0915   -1.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3249   -4.0162    0.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8258   -5.2444   -1.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9847   -4.0172   -2.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1357   -5.5186   -1.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7926   -0.0069    1.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3646    1.7297    2.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 33  1  0  0  0  0
  3 29  1  0  0  0  0
  4 11  1  0  0  0  0
  4 17  1  0  0  0  0
  5 16  2  0  0  0  0
  6 19  1  0  0  0  0
  6 28  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 22  1  0  0  0  0
  8 26  2  0  0  0  0
  9 24  1  0  0  0  0
  9 27  1  0  0  0  0
  9 48  1  0  0  0  0
 10 24  2  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 43  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  2  0  0  0  0
 21 44  1  0  0  0  0
 22 23  2  0  0  0  0
 23 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 49  1  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 30 53  1  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
 32 54  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12114

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=C(OC2CCN(CC2)C(=O)C=C)C=C2C(NC3=CC=C(Cl)C(Cl)=C3F)=NC=NC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H21Cl2FN4O3/c1-3-20(31)30-8-6-13(7-9-30)33-19-10-14-17(11-18(19)32-2)27-12-28-23(14)29-16-5-4-15(24)21(25)22(16)26/h3-5,10-13H,1,6-9H2,2H3,(H,27,28,29)

> <INCHI_KEY>
LPFWVDIFUFFKJU-UHFFFAOYSA-N

> <FORMULA>
C23H21Cl2FN4O3

> <MOLECULAR_WEIGHT>
491.34

> <EXACT_MASS>
490.0974741

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
48.58869868940678

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[4-({4-[(3,4-dichloro-2-fluorophenyl)amino]-7-methoxyquinazolin-6-yl}oxy)piperidin-1-yl]prop-2-en-1-one

> <ALOGPS_LOGP>
4.93

> <JCHEM_LOGP>
4.504888073000001

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.994962672261288

> <JCHEM_PKA_STRONGEST_BASIC>
4.489250787810876

> <JCHEM_POLAR_SURFACE_AREA>
76.58000000000001

> <JCHEM_REFRACTIVITY>
124.7226

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[4-({4-[(3,4-dichloro-2-fluorophenyl)amino]-7-methoxyquinazolin-6-yl}oxy)piperidin-1-yl]prop-2-en-1-one

> <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 Poziotinib (DB12114)

Structure for Poziotinib (DB12114)