3D structure for N-(2-METHOXYETHYL)-4-({4-[2-METHYL-1-(1-METHYLETHYL)-1H-IMIDAZOL-5-YL]PYRIMIDIN-2-YL}AMINO)BENZENESULFONAMIDE (DB07790)

24963033
  -OEChem-10051721093D

56 58  0     0  0  0  0  0  0999 V2000
   -4.6694   -1.0104   -0.5679 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7702   -0.4803   -1.9216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5889   -2.0570   -0.1417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6713    2.9700    0.1904 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3304    1.8910    0.0570 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4090    2.7304   -1.9975 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1414   -1.1063   -0.2367 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7730    0.2896    0.5368 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8668   -2.9984    0.3003 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1996   -3.1587    0.4527 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2711    1.8512    1.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3743    0.8158   -0.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3532    3.0184   -0.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5137    1.1854    2.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9950    1.1641    1.9937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3680   -0.5570   -0.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4219    1.3590   -2.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3179    4.3753   -0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0436   -1.5931   -0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5404   -1.2351   -0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4462   -2.5262    0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1307   -2.3916    0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8484    1.4261    0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7989   -2.5814    0.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9895   -1.0711   -1.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5003   -3.0480    0.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6907   -1.5378   -0.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3937   -2.5463    0.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5111    2.6800    0.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3253    4.1425    0.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2472    2.8828    1.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4420    0.0973    2.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6361    1.5153    3.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4258    1.4628    1.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.0746    1.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1205    1.4618    1.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8045    1.4534    3.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4649    0.8363   -2.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3998    4.5357    0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1826    4.5504    0.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3446    5.1292   -0.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5193   -0.7834   -0.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1170    0.0888    1.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5876    1.5854   -0.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9382    1.2120    0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6030   -2.9970    1.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1579   -0.3054   -1.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188   -3.9156    0.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3223   -3.8167    1.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0908   -1.1342   -1.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2587   -3.1596    0.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8099    3.5201    0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7955    2.5361    2.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2051    4.3169    0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6624    5.0094    0.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6535    4.0134    1.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  1 19  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 13  2  0  0  0  0
  6 17  1  0  0  0  0
  7 16  2  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 43  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 48  1  0  0  0  0
 10 22  2  0  0  0  0
 10 28  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 31  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 20  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 24  2  0  0  0  0
 19 25  1  0  0  0  0
 20 28  2  0  0  0  0
 20 42  1  0  0  0  0
 21 26  2  0  0  0  0
 21 27  1  0  0  0  0
 23 29  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 26  1  0  0  0  0
 24 46  1  0  0  0  0
 25 27  2  0  0  0  0
 25 47  1  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07790

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COCCNS(=O)(=O)C1=CC=C(NC2=NC(=CC=N2)C2=CN=C(C)N2C(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H26N6O3S/c1-14(2)26-15(3)22-13-19(26)18-9-10-21-20(25-18)24-16-5-7-17(8-6-16)30(27,28)23-11-12-29-4/h5-10,13-14,23H,11-12H2,1-4H3,(H,21,24,25)

> <INCHI_KEY>
LDXLQEXLXZCYSR-UHFFFAOYSA-N

> <FORMULA>
C20H26N6O3S

> <MOLECULAR_WEIGHT>
430.524

> <EXACT_MASS>
430.178709418

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.09151280554709854

> <JCHEM_AVERAGE_POLARIZABILITY>
46.877800738363135

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2-methoxyethyl)-4-({4-[2-methyl-1-(propan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl}amino)benzene-1-sulfonamide

> <ALOGPS_LOGP>
2.21

> <JCHEM_LOGP>
1.905909144333334

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.575928167382266

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.610474521192875

> <JCHEM_PKA_STRONGEST_BASIC>
6.004350653104507

> <JCHEM_POLAR_SURFACE_AREA>
111.03

> <JCHEM_REFRACTIVITY>
115.3539

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

Viewer powered by 3dmol.js

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 N-(2-METHOXYETHYL)-4-({4-[2-METHYL-1-(1-METHYLETHYL)-1H-IMIDAZOL-5-YL]PYRIMIDIN-2-YL}AMINO)BENZENESULFONAMIDE (DB07790)

Structure for N-(2-METHOXYETHYL)-4-({4-[2-METHYL-1-(1-METHYLETHYL)-1H-IMIDAZOL-5-YL]PYRIMIDIN-2-YL}AMINO)BENZENESULFONAMIDE (DB07790)