3D structure for 1-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl}-3-[3-(trifluoromethyl)phenyl]urea (DB07360)

24880024
  -OEChem-10051721013D

46 49  0     0  0  0  0  0  0999 V2000
    1.4707   -1.6731    1.6172 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0131    2.3204    0.9616 S   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6915    1.7871   -0.0121 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7629    1.2713    1.8787 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9929    2.9362    0.7110 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1621   -2.0389   -1.2926 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635   -0.7893    0.6845 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6452   -2.7985   -0.5589 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6437   -0.2373   -0.6662 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9023   -1.3278    0.5579 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0832   -0.5513    0.2590 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2052    2.0475   -1.2343 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9321   -2.9851    1.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0191   -2.1965    0.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5481   -2.7288    0.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5735    0.1682    0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2908    1.5262    0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1215    2.4393   -0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9374   -3.2293   -0.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2951   -1.9747    0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3799   -0.3256   -0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6890    3.7849   -0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5373    0.7511   -0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2591    0.5294    0.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5577    3.8615    0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7789   -0.9588   -1.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0720   -1.3707   -0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3870    0.7166   -1.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9362    0.1179   -1.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0569   -0.7370   -1.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4775    1.6647    0.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1495   -4.0571    1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9639   -2.7495    2.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9902   -2.4271    1.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0574   -2.5193   -0.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9869   -0.4402    1.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3927   -3.9183   -1.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1836    4.6556   -0.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9516    1.0248    1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9555   -0.7351    1.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0246    4.7524    0.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8646   -0.0554    1.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1588   -1.6334   -2.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9275    0.2779   -1.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2420    0.3652   -1.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3687   -1.2295   -2.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 20  1  0  0  0  0
  2 17  1  0  0  0  0
  2 25  1  0  0  0  0
  3 31  1  0  0  0  0
  4 31  1  0  0  0  0
  5 31  1  0  0  0  0
  6 27  2  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 36  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  2  0  0  0  0
  9 16  2  0  0  0  0
  9 28  1  0  0  0  0
 10 20  1  0  0  0  0
 10 27  1  0  0  0  0
 10 40  1  0  0  0  0
 11 21  1  0  0  0  0
 11 27  1  0  0  0  0
 11 42  1  0  0  0  0
 12 18  1  0  0  0  0
 12 28  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 22  1  0  0  0  0
 19 37  1  0  0  0  0
 21 24  1  0  0  0  0
 21 26  2  0  0  0  0
 22 25  2  0  0  0  0
 22 38  1  0  0  0  0
 23 24  2  0  0  0  0
 23 29  1  0  0  0  0
 23 31  1  0  0  0  0
 24 39  1  0  0  0  0
 25 41  1  0  0  0  0
 26 30  1  0  0  0  0
 26 43  1  0  0  0  0
 28 45  1  0  0  0  0
 29 30  2  0  0  0  0
 29 44  1  0  0  0  0
 30 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07360

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FC(F)(F)C1=CC=CC(NC(=O)NC2=NC=C(CCNC3=NC=NC4=C3SC=C4)S2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H15F3N6OS2/c20-19(21,22)11-2-1-3-12(8-11)27-17(29)28-18-24-9-13(31-18)4-6-23-16-15-14(5-7-30-15)25-10-26-16/h1-3,5,7-10H,4,6H2,(H,23,25,26)(H2,24,27,28,29)

> <INCHI_KEY>
JJHXPDTVQKWKHA-UHFFFAOYSA-N

> <FORMULA>
C19H15F3N6OS2

> <MOLECULAR_WEIGHT>
464.487

> <EXACT_MASS>
464.070085127

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.2910979110499357

> <JCHEM_AVERAGE_POLARIZABILITY>
43.589436707770076

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{5-[2-({thieno[3,2-d]pyrimidin-4-yl}amino)ethyl]-1,3-thiazol-2-yl}-1-[3-(trifluoromethyl)phenyl]urea

> <ALOGPS_LOGP>
4.00

> <JCHEM_LOGP>
4.890720589666666

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.43148985896365

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.383833324075407

> <JCHEM_PKA_STRONGEST_BASIC>
3.8609178259738526

> <JCHEM_POLAR_SURFACE_AREA>
91.83000000000001

> <JCHEM_REFRACTIVITY>
116.10999999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.49e-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 1-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl}-3-[3-(trifluoromethyl)phenyl]urea (DB07360)

Structure for 1-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl}-3-[3-(trifluoromethyl)phenyl]urea (DB07360)