3D structure for 2-{2-[(3,5-dimethylphenyl)amino]pyrimidin-4-yl}-N-[(1S)-2-hydroxy-1-methylethyl]-4-methyl-1,3-thiazole-5-carboxamide (DB07194)

25113172
  -OEChem-10051720583D

51 53  0     1  0  0  0  0  0999 V2000
   -1.2027    0.5802   -0.0712 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3927   -3.4223    1.8093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0728    0.1495   -0.2451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3697   -1.4237   -0.2068 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6793    1.0153    0.1136 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8819    3.0740   -0.0283 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4250    1.6633    0.0523 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1828    3.3082    0.1594 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2179   -2.5908   -0.2947 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5897   -3.7709    0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4780   -2.9334   -1.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8749    0.9574   -0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8793   -0.1352   -0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0416    2.3260   -0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5739   -0.3874    0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8508    2.2586   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3538   -2.4098    0.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4796   -2.5359   -0.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5843   -1.1456   -0.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4587   -1.0194    0.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5307    2.6735    0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3643   -3.1680   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7148    2.0465    0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3312    3.0468   -0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1623   -3.0859    1.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5588   -3.3466   -1.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8805    4.0075    0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2345    4.2680    0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1718   -2.3443    0.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3625   -1.5585   -0.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2424   -4.6488    0.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6158   -4.0331    0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9561   -2.0967   -2.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1366   -3.8039   -1.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5441   -3.1582   -2.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4528   -0.6529   -0.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6824   -0.4635    1.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2837   -4.2520   -0.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6266    1.3694    0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9513    2.7661    0.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1771    4.1300   -0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8812    2.8252   -1.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2806   -3.1784    2.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2486   -2.5193    0.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0204   -4.0876    0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6468   -4.3291   -0.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5326   -2.8551   -1.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3448   -3.4902   -2.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1580    4.8139    0.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9909   -4.1933    2.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6057    5.2865    0.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2 10  1  0  0  0  0
  2 50  1  0  0  0  0
  3 13  2  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 30  1  0  0  0  0
  5 15  1  0  0  0  0
  5 23  1  0  0  0  0
  5 39  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  2  0  0  0  0
  7 21  2  0  0  0  0
  7 23  1  0  0  0  0
  8 23  2  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 24  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 20  2  0  0  0  0
 17 22  1  0  0  0  0
 17 25  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 18 26  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 27  1  0  0  0  0
 22 38  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 27 28  2  0  0  0  0
 27 49  1  0  0  0  0
 28 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07194

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](C)(CO)NC(=O)C1=C(C)N=C(S1)C1=NC(NC2=CC(C)=CC(C)=C2)=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H23N5O2S/c1-11-7-12(2)9-15(8-11)24-20-21-6-5-16(25-20)19-23-14(4)17(28-19)18(27)22-13(3)10-26/h5-9,13,26H,10H2,1-4H3,(H,22,27)(H,21,24,25)/t13-/m0/s1

> <INCHI_KEY>
PEGXADGTBNRSGV-ZDUSSCGKSA-N

> <FORMULA>
C20H23N5O2S

> <MOLECULAR_WEIGHT>
397.494

> <EXACT_MASS>
397.157245695

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
7.915606652219606e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
43.45183219167632

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{2-[(3,5-dimethylphenyl)amino]pyrimidin-4-yl}-N-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,3-thiazole-5-carboxamide

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
3.3293023490000007

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.92824858622089

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.12499618754962

> <JCHEM_PKA_STRONGEST_BASIC>
0.2261976270118342

> <JCHEM_POLAR_SURFACE_AREA>
100.03

> <JCHEM_REFRACTIVITY>
120.23669999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.70e-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 2-{2-[(3,5-dimethylphenyl)amino]pyrimidin-4-yl}-N-[(1S)-2-hydroxy-1-methylethyl]-4-methyl-1,3-thiazole-5-carboxamide (DB07194)

Structure for 2-{2-[(3,5-dimethylphenyl)amino]pyrimidin-4-yl}-N-[(1S)-2-hydroxy-1-methylethyl]-4-methyl-1,3-thiazole-5-carboxamide (DB07194)