3D structure for N-[(1S)-2-AMINO-1-(2,4-DICHLOROBENZYL)ETHYL]-5-[2-(METHYLAMINO)PYRIMIDIN-4-YL]THIOPHENE-2-CARBOXAMIDE (DB07235)

16043304
  -OEChem-10131916393D

47 49  0     1  0  0  0  0  0999 V2000
    5.4164    0.9220   -1.7537 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6879    4.7653    0.8453 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6480   -0.6237   -0.8072 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1339   -0.8491   -1.7745 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0425   -1.7366    0.1391 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1249   -3.5110   -0.9848 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3482    0.4368   -0.3993 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6835    0.1333    0.1120 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9815    1.8254   -1.3537 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3851   -1.8395   -0.3952 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3677   -0.9845    0.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7893   -3.3208   -0.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9622    0.4692    0.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9859   -1.2339   -0.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3963    1.3843   -0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1418    0.8552    1.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3224   -1.2236    0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    2.7178   -0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7466    2.1887    1.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6072   -1.6442    1.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1762    3.1200    0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6755   -0.9254    0.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9925   -1.4713    1.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0774   -0.5982    0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0345   -1.3085    1.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6548    0.7452   -0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3360   -0.8937    0.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9962    2.6008   -2.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3866   -1.4656   -1.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3926   -1.0670    0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4228   -1.3847    1.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7503   -3.7545    0.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0719   -3.8796   -1.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9012   -2.0555    1.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8015    0.1425    2.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8238   -3.1417   -0.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3179   -4.5095   -1.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3350    3.4455   -1.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1037    2.4878    2.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0912   -2.0578    2.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4484   -1.7345    2.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8095   -2.1437    1.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1609   -1.3916    1.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9634    2.0619   -1.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2919    3.0876   -1.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5050    3.3770   -2.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4456    1.9596   -2.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 21  1  0  0  0  0
  3 17  1  0  0  0  0
  3 22  1  0  0  0  0
  4 14  2  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 34  1  0  0  0  0
  6 12  1  0  0  0  0
  6 36  1  0  0  0  0
  6 37  1  0  0  0  0
  7 24  2  0  0  0  0
  7 26  1  0  0  0  0
  8 26  2  0  0  0  0
  8 27  1  0  0  0  0
  9 26  1  0  0  0  0
  9 28  1  0  0  0  0
  9 44  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 35  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  2  0  0  0  0
 18 38  1  0  0  0  0
 19 21  1  0  0  0  0
 19 39  1  0  0  0  0
 20 23  1  0  0  0  0
 20 40  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 41  1  0  0  0  0
 24 25  1  0  0  0  0
 25 27  2  0  0  0  0
 25 42  1  0  0  0  0
 27 43  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07235

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](CN)(CC1=C(Cl)C=C(Cl)C=C1)NC(=O)C1=CC=C(S1)C1=CC=NC(NC)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H19Cl2N5OS/c1-23-19-24-7-6-15(26-19)16-4-5-17(28-16)18(27)25-13(10-22)8-11-2-3-12(20)9-14(11)21/h2-7,9,13H,8,10,22H2,1H3,(H,25,27)(H,23,24,26)/t13-/m0/s1

> <INCHI_KEY>
HHOVRZGUSBMKKU-ZDUSSCGKSA-N

> <FORMULA>
C19H19Cl2N5OS

> <MOLECULAR_WEIGHT>
436.358

> <EXACT_MASS>
435.068736359

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
44.79430176630547

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2S)-1-amino-3-(2,4-dichlorophenyl)propan-2-yl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide

> <ALOGPS_LOGP>
4.14

> <JCHEM_LOGP>
3.702286049

> <ALOGPS_LOGS>
-5.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.3850315788115

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.17097203718824

> <JCHEM_PKA_STRONGEST_BASIC>
9.02424879873203

> <JCHEM_POLAR_SURFACE_AREA>
92.92999999999999

> <JCHEM_REFRACTIVITY>
114.87259999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+)-nipecotic 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-[(1S)-2-AMINO-1-(2,4-DICHLOROBENZYL)ETHYL]-5-[2-(METHYLAMINO)PYRIMIDIN-4-YL]THIOPHENE-2-CARBOXAMIDE (DB07235)

Structure for N-[(1S)-2-AMINO-1-(2,4-DICHLOROBENZYL)ETHYL]-5-[2-(METHYLAMINO)PYRIMIDIN-4-YL]THIOPHENE-2-CARBOXAMIDE (DB07235)