3D structure for 1-[5-Methyl-2-(trifluoromethyl)furan-3-yl]-3-[5-[2-[[6-(1H-1,2,4-triazol-5-ylamino)pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]urea (DB07789)

24875313
  -OEChem-01022012173D

51 54  0     0  0  0  0  0  0999 V2000
    0.1859   -0.4480   -2.2055 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1294    1.9730   -1.3764 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4781    2.8258    0.0927 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2393    1.4473   -1.4070 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9487    0.1650    1.1681 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3929   -1.9969    0.8135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1169    0.5045   -1.3780 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6091   -0.2457   -0.1471 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291   -0.6684   -0.8668 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6483   -2.2153   -0.3762 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4578    2.5700   -0.3017 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0889    1.1840    1.1404 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4699    2.9223    0.9768 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9610   -0.2280    1.5832 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4138   -1.1298    0.3308 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4464   -1.4529    1.3294 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3826   -1.5100   -2.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4882   -0.8423   -1.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0611   -1.5659   -1.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8450   -0.3142    0.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9275    0.5114    0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2257   -1.2266    1.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5134   -0.8934    1.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6346   -2.4235   -0.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9003    1.3277   -0.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1762   -1.1995   -1.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1825    1.6499   -0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4812   -1.0648    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0997    0.8183   -0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660   -1.4438    2.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8507    1.6690    0.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2802    3.3026    0.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7527   -0.0441    0.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4734   -1.9578    0.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6894   -2.5338   -2.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2637   -0.9836   -3.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4053   -0.8369   -2.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6637   -1.4483   -0.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2466    0.8970   -1.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6496   -2.0314    1.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2238   -3.2261   -0.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5501    0.4940   -0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6292    0.1204   -1.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4289   -0.1767   -0.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3687   -1.8014    2.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7576   -0.6794    3.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0290   -2.2838    3.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5548    1.8922    1.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9496    4.3047    0.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4985    0.4104    2.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5382   -2.9610    0.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 27  1  0  0  0  0
  4 27  1  0  0  0  0
  5 21  1  0  0  0  0
  5 23  1  0  0  0  0
  6 28  2  0  0  0  0
  7 18  1  0  0  0  0
  7 25  1  0  0  0  0
  7 39  1  0  0  0  0
  8 20  1  0  0  0  0
  8 28  1  0  0  0  0
  8 42  1  0  0  0  0
  9 26  1  0  0  0  0
  9 28  1  0  0  0  0
  9 43  1  0  0  0  0
 10 24  1  0  0  0  0
 10 26  2  0  0  0  0
 11 25  1  0  0  0  0
 11 32  2  0  0  0  0
 12 31  1  0  0  0  0
 12 33  1  0  0  0  0
 12 48  1  0  0  0  0
 13 31  2  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 14 50  1  0  0  0  0
 15 33  2  0  0  0  0
 15 34  1  0  0  0  0
 16 34  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 24  2  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 27  1  0  0  0  0
 22 23  2  0  0  0  0
 22 40  1  0  0  0  0
 23 30  1  0  0  0  0
 24 41  1  0  0  0  0
 25 29  2  0  0  0  0
 29 31  1  0  0  0  0
 29 44  1  0  0  0  0
 30 45  1  0  0  0  0
 30 46  1  0  0  0  0
 30 47  1  0  0  0  0
 32 49  1  0  0  0  0
 34 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07789

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC(NC(=O)NC2=NC=C(CCNC3=CC(NC4=NC=NN4)=NC=N3)S2)=C(O1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C18H17F3N10O2S/c1-9-4-11(14(33-9)18(19,20)21)28-16(32)30-17-23-6-10(34-17)2-3-22-12-5-13(25-7-24-12)29-15-26-8-27-31-15/h4-8H,2-3H2,1H3,(H2,23,28,30,32)(H3,22,24,25,26,27,29,31)

> <INCHI_KEY>
KNTGXMNWVXZIMW-UHFFFAOYSA-N

> <FORMULA>
C18H17F3N10O2S

> <MOLECULAR_WEIGHT>
494.454

> <EXACT_MASS>
494.120875143

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.2899173221261345

> <JCHEM_AVERAGE_POLARIZABILITY>
45.016833827461085

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[5-methyl-2-(trifluoromethyl)furan-3-yl]-1-{5-[2-({6-[(1H-1,2,4-triazol-5-yl)amino]pyrimidin-4-yl}amino)ethyl]-1,3-thiazol-2-yl}urea

> <JCHEM_LOGP>
3.224951095333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.879219341552703

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.3637687176812054

> <JCHEM_PKA_STRONGEST_BASIC>
4.431660254713621

> <JCHEM_POLAR_SURFACE_AREA>
158.57

> <JCHEM_REFRACTIVITY>
121.81700000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
potassium (1R)-4-{[1,1'-biphenyl]-4-yl}-1-(dipotassiooxyphosphoryl)butane-1-sulfonate

> <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-Methyl-2-(trifluoromethyl)furan-3-yl]-3-[5-[2-[[6-(1H-1,2,4-triazol-5-ylamino)pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]urea (DB07789)

Structure for 1-[5-Methyl-2-(trifluoromethyl)furan-3-yl]-3-[5-[2-[[6-(1H-1,2,4-triazol-5-ylamino)pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]urea (DB07789)