3D structure for 1-(5-{2-[(1-methyl-1H-pyrazolo[4,3-d]pyrimidin-7-yl)amino]ethyl}-1,3-thiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea (DB07362)

15602701
  -OEChem-10051721013D

49 52  0     0  0  0  0  0  0999 V2000
    0.4472    0.3807    1.1777 S   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2246   -1.2538    0.2592 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7028   -2.7421    0.6754 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0526   -1.1246    2.0862 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3043    1.6588   -1.2423 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2028    0.3491    0.3576 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2031    0.3375    1.0561 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5213    0.0641    1.0920 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8428   -1.3397   -1.2082 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1472   -2.1038   -1.4366 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4093    1.8835   -0.7435 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0451    0.5141    0.3773 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3225    0.1379    0.2101 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8198    0.3050   -0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0108    1.3509    0.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5111   -0.4006    0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1834   -0.4629   -0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5543    1.3672    0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4543   -1.2163   -0.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6690   -0.8856    0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6776    1.3416    1.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9508    2.0924   -0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7840    1.0006    0.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8316   -2.0959   -1.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6774    0.1846   -0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9441   -0.5587    0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6082   -0.6061    0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2356    0.8558   -0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0451    1.0215   -1.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3305    0.2787   -0.9861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3810    1.0688   -1.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9600   -1.4029    0.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7183    0.4879   -1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4133   -0.6945    0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354    2.3474    0.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1063    1.1800    1.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4752    0.9896    1.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6542   -1.2922   -0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2384    2.1471    1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9474    0.8731    2.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4948    1.7495    2.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4357    2.7936   -1.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5244   -2.7884   -2.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1203   -0.1673    1.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3082   -1.2590    1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1174   -0.4953    0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3749    1.6628   -1.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3661    0.3295   -1.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6831    1.7206   -2.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 23  1  0  0  0  0
  2 32  1  0  0  0  0
  3 32  1  0  0  0  0
  4 32  1  0  0  0  0
  5 28  2  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 21  1  0  0  0  0
  8 20  2  0  0  0  0
  9 17  2  0  0  0  0
  9 24  1  0  0  0  0
 10 19  1  0  0  0  0
 10 24  2  0  0  0  0
 11 22  1  0  0  0  0
 11 23  2  0  0  0  0
 12 23  1  0  0  0  0
 12 28  1  0  0  0  0
 12 44  1  0  0  0  0
 13 25  1  0  0  0  0
 13 28  1  0  0  0  0
 13 46  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 18  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 18 22  2  0  0  0  0
 19 20  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 27  1  0  0  0  0
 25 29  2  0  0  0  0
 26 27  2  0  0  0  0
 26 30  1  0  0  0  0
 26 32  1  0  0  0  0
 27 45  1  0  0  0  0
 29 31  1  0  0  0  0
 29 47  1  0  0  0  0
 30 31  2  0  0  0  0
 30 48  1  0  0  0  0
 31 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07362

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1N=CC2=C1C(NCCC1=CN=C(NC(=O)NC3=CC=CC(=C3)C(F)(F)F)S1)=NC=N2

> <INCHI_IDENTIFIER>
InChI=1S/C19H17F3N8OS/c1-30-15-14(9-27-30)25-10-26-16(15)23-6-5-13-8-24-18(32-13)29-17(31)28-12-4-2-3-11(7-12)19(20,21)22/h2-4,7-10H,5-6H2,1H3,(H,23,25,26)(H2,24,28,29,31)

> <INCHI_KEY>
UOLCZAFAGDOUFX-UHFFFAOYSA-N

> <FORMULA>
C19H17F3N8OS

> <MOLECULAR_WEIGHT>
462.451

> <EXACT_MASS>
462.119812511

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.29244985795281253

> <JCHEM_AVERAGE_POLARIZABILITY>
43.582338360285064

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{5-[2-({1-methyl-1H-pyrazolo[4,3-d]pyrimidin-7-yl}amino)ethyl]-1,3-thiazol-2-yl}-1-[3-(trifluoromethyl)phenyl]urea

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
3.4614337313333334

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.65786971567837

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.3837031472658445

> <JCHEM_PKA_STRONGEST_BASIC>
1.2777586487069956

> <JCHEM_POLAR_SURFACE_AREA>
109.65

> <JCHEM_REFRACTIVITY>
128.00099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e-02 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 1-(5-{2-[(1-methyl-1H-pyrazolo[4,3-d]pyrimidin-7-yl)amino]ethyl}-1,3-thiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea (DB07362)

Structure for 1-(5-{2-[(1-methyl-1H-pyrazolo[4,3-d]pyrimidin-7-yl)amino]ethyl}-1,3-thiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea (DB07362)