3D structure for {4-[3-(6,7-Diethoxy-Quinazolin-4-Ylamino)-Phenyl]-Thiazol-2-Yl}-Methanol (DB02848)

5740
  -OEChem-10051720033D

52 55  0     0  0  0  0  0  0999 V2000
    5.3943   -2.1994   -1.3782 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6683    1.8027   -0.5611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9495   -0.6610   -0.4601 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4485   -0.6836   -1.5136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0527    0.9771    1.3866 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0739   -2.6334    1.4816 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1037   -1.3152    1.9145 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4946    0.3539   -0.9867 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0631   -0.2997    0.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6987   -1.5508    0.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7585   -0.2516    1.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7262    0.8253    0.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0315    0.7090   -0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6715   -0.5243   -0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3118    1.2831    1.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0052   -1.6384    0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5168    0.7421    0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1611    0.4377    0.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8314    2.4359    1.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3845   -0.1285   -0.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0298    1.8934    1.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1872    2.7403    1.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8105   -2.4569    1.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0744    2.4380   -1.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1643   -1.5825   -1.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1650   -1.4858   -0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1033   -0.6496   -1.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1652    3.0599   -2.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3458   -1.1166   -2.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3344   -0.5212   -2.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2423    1.7971    0.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5182   -2.5978    0.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6101    1.7591    1.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7425   -0.4384    0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1871    3.1048    2.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0838    2.1497    0.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5868    3.6361    2.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3124   -3.3328    2.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3859    3.2147   -1.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5143    1.7167   -2.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2795   -1.6501   -2.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3716   -2.5724   -1.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3861   -2.0988    0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7429    3.5680   -3.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8692    2.2949   -2.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7423    3.7832   -1.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5466   -1.8087   -3.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2431   -1.0376   -1.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1575   -0.1207   -2.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3926    0.4735   -2.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3956   -1.2700   -3.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2508   -0.5805   -2.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2 13  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 30  1  0  0  0  0
  4 52  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  5 33  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  2  0  0  0  0
  7 11  2  0  0  0  0
  7 23  1  0  0  0  0
  8 20  1  0  0  0  0
  8 27  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 16  2  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 32  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 34  1  0  0  0  0
 19 22  1  0  0  0  0
 19 35  1  0  0  0  0
 20 26  2  0  0  0  0
 21 22  2  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 28  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 29  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 27 30  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02848

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC1=C(OCC)C=C2C(NC3=CC=CC(=C3)C3=CSC(CO)=N3)=NC=NC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H22N4O3S/c1-3-28-19-9-16-17(10-20(19)29-4-2)23-13-24-22(16)25-15-7-5-6-14(8-15)18-12-30-21(11-27)26-18/h5-10,12-13,27H,3-4,11H2,1-2H3,(H,23,24,25)

> <INCHI_KEY>
ZJESXGUODSBHSK-UHFFFAOYSA-N

> <FORMULA>
C22H22N4O3S

> <MOLECULAR_WEIGHT>
422.5

> <EXACT_MASS>
422.14126128

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.010064735574758472

> <JCHEM_AVERAGE_POLARIZABILITY>
46.54927545095033

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4-{3-[(6,7-diethoxyquinazolin-4-yl)amino]phenyl}-1,3-thiazol-2-yl)methanol

> <ALOGPS_LOGP>
4.37

> <JCHEM_LOGP>
3.855404374333333

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.01268508751296

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.628309647742324

> <JCHEM_PKA_STRONGEST_BASIC>
4.637688116310925

> <JCHEM_POLAR_SURFACE_AREA>
89.39000000000001

> <JCHEM_REFRACTIVITY>
116.13929999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.12e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <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 {4-[3-(6,7-Diethoxy-Quinazolin-4-Ylamino)-Phenyl]-Thiazol-2-Yl}-Methanol (DB02848)

Structure for {4-[3-(6,7-Diethoxy-Quinazolin-4-Ylamino)-Phenyl]-Thiazol-2-Yl}-Methanol (DB02848)