3D structure for N-(CYCLOPROPYLMETHYL)-4-(METHYLOXY)-3-({5-[3-(3-PYRIDINYL)PHENYL]-1,3-OXAZOL-2-YL}AMINO)BENZENESULFONAMIDE (DB07333)

4369498
  -OEChem-10051721003D

58 62  0     0  0  0  0  0  0999 V2000
    5.2828   -1.2508    0.6717 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4675   -0.9737    1.4737 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5363   -2.4800    0.9034 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5442    3.2779    1.2271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5318   -0.2672    0.3712 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7122   -1.1765   -0.9808 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5266    0.7371    0.5474 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1933   -1.6119    0.9464 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5761    1.4205   -0.5779 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2843   -0.3147   -2.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4986    0.5353   -2.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6486   -0.8513   -2.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3571    0.0311   -1.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1707    0.0860    0.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8055   -0.1130    0.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6481    1.3528    1.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9177    0.9547    0.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7603    2.4206    1.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3951    2.2216    1.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2031   -0.3981    0.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0147   -1.5307    0.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4294   -1.7094    0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5911   -0.7932   -0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2236   -0.6196   -0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9648   -2.3434    0.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1219    4.5348    1.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0027   -2.9729    0.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1644   -2.0566   -0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4154    0.3371   -0.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3703   -3.1466    0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8917    1.3989   -1.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7516    0.3956   -0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7086    2.4714   -1.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0318    2.4344   -1.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7715   -0.7133   -3.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8050    0.7041   -3.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6913    1.3674   -2.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0554   -1.6139   -2.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9399   -0.9498   -1.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5805    0.7049   -1.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9001    0.5540   -0.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1639   -1.7297   -1.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4609   -1.0964    0.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7073    1.5306    1.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2045    3.3744    1.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0202    1.6062    0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7760    0.3678   -0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9700   -3.4036    1.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5946    4.5048    2.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8026    4.8951    0.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3025    5.2586    1.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4077   -3.8400    0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2193   -2.2428   -0.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8154   -4.1318    0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8630    1.4186   -1.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2370   -0.3735    0.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3242    3.3069   -2.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7108    3.2455   -1.5288 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  6  1  0  0  0  0
  1 14  1  0  0  0  0
  4 19  1  0  0  0  0
  4 26  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 13  1  0  0  0  0
  6 42  1  0  0  0  0
  7 17  1  0  0  0  0
  7 20  1  0  0  0  0
  7 46  1  0  0  0  0
  8 20  2  0  0  0  0
  8 25  1  0  0  0  0
  9 32  1  0  0  0  0
  9 34  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 43  1  0  0  0  0
 16 18  2  0  0  0  0
 16 44  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 45  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  2  0  0  0  0
 22 24  1  0  0  0  0
 22 27  2  0  0  0  0
 23 24  2  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 30  1  0  0  0  0
 27 52  1  0  0  0  0
 28 30  2  0  0  0  0
 28 53  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 54  1  0  0  0  0
 31 33  2  0  0  0  0
 31 55  1  0  0  0  0
 32 56  1  0  0  0  0
 33 34  1  0  0  0  0
 33 57  1  0  0  0  0
 34 58  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07333

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=C(C=C1NC1=NC=C(O1)C1=CC(=CC=C1)C1=CN=CC=C1)S(=O)(=O)NCC1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C25H24N4O4S/c1-32-23-10-9-21(34(30,31)28-14-17-7-8-17)13-22(23)29-25-27-16-24(33-25)19-5-2-4-18(12-19)20-6-3-11-26-15-20/h2-6,9-13,15-17,28H,7-8,14H2,1H3,(H,27,29)

> <INCHI_KEY>
KRGKAARWVPUWSY-UHFFFAOYSA-N

> <FORMULA>
C25H24N4O4S

> <MOLECULAR_WEIGHT>
476.547

> <EXACT_MASS>
476.151825966

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.004851651774989572

> <JCHEM_AVERAGE_POLARIZABILITY>
49.70591340511125

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(cyclopropylmethyl)-4-methoxy-3-({5-[3-(pyridin-3-yl)phenyl]-1,3-oxazol-2-yl}amino)benzene-1-sulfonamide

> <ALOGPS_LOGP>
4.11

> <JCHEM_LOGP>
3.488705244666668

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.409525269993344

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.447792382264383

> <JCHEM_PKA_STRONGEST_BASIC>
4.718953439603577

> <JCHEM_POLAR_SURFACE_AREA>
106.35000000000001

> <JCHEM_REFRACTIVITY>
128.1797

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.62e-02 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-(CYCLOPROPYLMETHYL)-4-(METHYLOXY)-3-({5-[3-(3-PYRIDINYL)PHENYL]-1,3-OXAZOL-2-YL}AMINO)BENZENESULFONAMIDE (DB07333)

Structure for N-(CYCLOPROPYLMETHYL)-4-(METHYLOXY)-3-({5-[3-(3-PYRIDINYL)PHENYL]-1,3-OXAZOL-2-YL}AMINO)BENZENESULFONAMIDE (DB07333)