3D structure for N-[3-(Dimethylamino)Propyl]-2-({[4-({[4-(Formylamino)-1-Methyl-1h-Pyrrol-2-Yl]Carbonyl}Amino)-1-Methyl-1h-Pyrrol-2-Yl]Carbonyl}Amino)-5-Isopropyl-1,3-Thiazole-4-Carboxamide (DB02295)

448379
  -OEChem-10051719523D

72 74  0     0  0  0  0  0  0999 V2000
    2.1958   -2.7547   -0.6653 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6352   -2.1133    0.1387 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5335    1.6363    0.6583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1262   -1.4502    0.5597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0654    2.0451   -1.9167 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0030    0.0145    0.7652 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1292    3.3857    0.2100 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1667    2.4935   -0.0973 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3725   -0.6175    0.1893 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845   -0.4978   -0.1091 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2982    0.8338    0.1212 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0086   -1.4555    1.0965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6853    0.2782   -0.4651 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6426   -4.0484   -0.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8956   -2.8086   -0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0229    1.1015   -0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3299    0.4760    1.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2812    2.2964   -0.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412   -1.5863    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2225   -5.2391    0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5587   -4.4701   -2.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7473   -1.2788    0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7292    1.2203    0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2036   -1.1215   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9798    1.2243    0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8365    0.4098    0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5364    2.5079   -0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6866    0.8306    0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2909   -0.5458    0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3870    4.1196    0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0589    4.2933   -0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8204   -0.4579    0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3264    3.6540   -0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1863    0.2381   -0.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4879   -0.2161   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3483   -1.2639    0.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4539   -2.4660    1.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8853    1.3326   -1.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7080   -3.9266   -0.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0466    1.3773    0.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1201    0.3380   -0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2458    1.1973    1.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9285   -0.3653    1.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2961    1.9427   -1.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7989    2.6312   -1.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1922   -5.5543   -0.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2989   -4.9736    1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8736   -6.1017   -0.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5410   -4.7559   -2.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2115   -5.3286   -2.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8777   -3.6508   -2.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2300    0.6645    0.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8083   -0.6498    0.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0808    3.4237   -0.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2166   -1.0843   -0.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7339    4.5489   -0.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2646    4.9393    1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1800    3.4834    0.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9284    5.0979    0.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2590    4.7449   -1.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1015    3.7626   -0.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9599    1.5922   -0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9398    4.4910   -0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4237    3.4214   -1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1414    3.9098    0.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9221    1.0420   -1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0884   -1.8843    1.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2605   -2.9342    2.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7536   -1.9902    2.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9548   -3.2190    1.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5163   -0.1882   -0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9675    1.4745   -1.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 24  1  0  0  0  0
  2 22  2  0  0  0  0
  3 28  2  0  0  0  0
  4 32  2  0  0  0  0
  5 38  2  0  0  0  0
  6 17  1  0  0  0  0
  6 22  1  0  0  0  0
  6 52  1  0  0  0  0
  7 18  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 23  1  0  0  0  0
  8 27  1  0  0  0  0
  8 33  1  0  0  0  0
  9 19  1  0  0  0  0
  9 24  2  0  0  0  0
 10 24  1  0  0  0  0
 10 28  1  0  0  0  0
 10 55  1  0  0  0  0
 11 25  1  0  0  0  0
 11 32  1  0  0  0  0
 11 62  1  0  0  0  0
 12 29  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 35  1  0  0  0  0
 13 38  1  0  0  0  0
 13 71  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 39  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 22  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 23 26  2  0  0  0  0
 23 28  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 53  1  0  0  0  0
 27 54  1  0  0  0  0
 29 32  1  0  0  0  0
 29 34  2  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
 31 59  1  0  0  0  0
 31 60  1  0  0  0  0
 31 61  1  0  0  0  0
 33 63  1  0  0  0  0
 33 64  1  0  0  0  0
 33 65  1  0  0  0  0
 34 35  1  0  0  0  0
 34 66  1  0  0  0  0
 35 36  2  0  0  0  0
 36 67  1  0  0  0  0
 37 68  1  0  0  0  0
 37 69  1  0  0  0  0
 37 70  1  0  0  0  0
 38 72  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02295

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)C1=C(N=C(NC(=O)C2=CC(NC(=O)C3=CC(NC=O)=CN3C)=CN2C)S1)C(=O)NCCCN(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C25H34N8O4S/c1-15(2)21-20(24(37)26-8-7-9-31(3)4)29-25(38-21)30-23(36)19-11-17(13-33(19)6)28-22(35)18-10-16(27-14-34)12-32(18)5/h10-15H,7-9H2,1-6H3,(H,26,37)(H,27,34)(H,28,35)(H,29,30,36)

> <INCHI_KEY>
VDYCDKRATGWFDA-UHFFFAOYSA-N

> <FORMULA>
C25H34N8O4S

> <MOLECULAR_WEIGHT>
542.654

> <EXACT_MASS>
542.242372306

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9949445721301017

> <JCHEM_AVERAGE_POLARIZABILITY>
60.37268288992112

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[3-(dimethylamino)propyl]-2-[4-(4-formamido-1-methyl-1H-pyrrole-2-amido)-1-methyl-1H-pyrrole-2-amido]-5-(propan-2-yl)-1,3-thiazole-4-carboxamide

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
2.052411993666667

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.264883012691765

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.655930342363451

> <JCHEM_PKA_STRONGEST_BASIC>
9.295965854390273

> <JCHEM_POLAR_SURFACE_AREA>
142.39000000000001

> <JCHEM_REFRACTIVITY>
151.78469999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.60e-02 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 N-[3-(Dimethylamino)Propyl]-2-({[4-({[4-(Formylamino)-1-Methyl-1h-Pyrrol-2-Yl]Carbonyl}Amino)-1-Methyl-1h-Pyrrol-2-Yl]Carbonyl}Amino)-5-Isopropyl-1,3-Thiazole-4-Carboxamide (DB02295)

Structure for N-[3-(Dimethylamino)Propyl]-2-({[4-({[4-(Formylamino)-1-Methyl-1h-Pyrrol-2-Yl]Carbonyl}Amino)-1-Methyl-1h-Pyrrol-2-Yl]Carbonyl}Amino)-5-Isopropyl-1,3-Thiazole-4-Carboxamide (DB02295)