3D structure for 4-(2-{[4-{[3-(4-Chlorophenyl)Propyl]Sulfanyl}-6-(1-Piperazinyl)-1,3,5-Triazin-2-Yl]Amino}Ethyl)Phenol (DB04020)

9957008
  -OEChem-10051720263D

62 65  0     0  0  0  0  0  0999 V2000
    7.2011   -0.8723    0.8011 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6561   -2.2766   -1.8582 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2082    2.5824   -0.7571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6029    0.1329    0.0483 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4188    0.1729    0.5154 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4930    0.9873    0.5671 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7299   -0.9579   -0.8179 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3443    1.7949    1.0486 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5450   -0.1081   -0.3066 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2011    1.2148    0.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3774   -1.1141   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6629    1.4221    0.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8320   -0.8230   -0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2111    0.0502   -0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1675    0.8452    0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7657   -2.5270   -0.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3891   -0.9741   -0.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0823    1.7675    0.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6648   -3.2096    0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6380   -3.1299   -0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670    2.4391   -0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0523   -2.6247    0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0713    2.4778   -0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0734   -3.1326   -0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3141   -1.5744    1.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7833    3.5633    0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7496    1.4277   -1.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3562   -2.5905   -0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5969   -1.0322    1.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1735    3.5984   -0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1398    1.4627   -1.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8517    2.5481   -0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6179   -1.5402    0.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1254    0.9745    1.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6778    2.1640    0.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3234   -1.6223    0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9840   -1.8049   -0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7251    1.8366   -0.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1178    2.1559    1.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4125   -1.7497   -0.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8986   -0.4764   -1.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3843    0.3473    0.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2392   -2.6081   -1.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7164   -1.4573   -0.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4753    0.7472    1.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4862    2.3144    1.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7394   -4.2814    0.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1916   -3.1520    1.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743   -4.1842   -0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1218   -3.0880    0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1740    3.4634   -0.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1549    1.9289   -1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8092    2.5301    1.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8808   -3.9489   -0.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256   -1.1671    2.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2660    4.3863    0.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2060    0.5756   -1.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1419   -2.9956   -0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7857   -0.2123    2.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7228    4.4460    0.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6559    0.6391   -1.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5098    1.7735   -1.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  2 17  1  0  0  0  0
  2 20  1  0  0  0  0
  3 32  1  0  0  0  0
  3 62  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 42  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  2  0  0  0  0
  7 14  2  0  0  0  0
  7 17  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 53  1  0  0  0  0
  9 15  1  0  0  0  0
  9 17  2  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  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
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 18 21  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 22  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 23  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 54  1  0  0  0  0
 25 29  2  0  0  0  0
 25 55  1  0  0  0  0
 26 30  1  0  0  0  0
 26 56  1  0  0  0  0
 27 31  2  0  0  0  0
 27 57  1  0  0  0  0
 28 33  2  0  0  0  0
 28 58  1  0  0  0  0
 29 33  1  0  0  0  0
 29 59  1  0  0  0  0
 30 32  2  0  0  0  0
 30 60  1  0  0  0  0
 31 32  1  0  0  0  0
 31 61  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04020

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=CC=C(CCNC2=NC(SCCCC3=CC=C(Cl)C=C3)=NC(=N2)N2CCNCC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H29ClN6OS/c25-20-7-3-18(4-8-20)2-1-17-33-24-29-22(27-12-11-19-5-9-21(32)10-6-19)28-23(30-24)31-15-13-26-14-16-31/h3-10,26,32H,1-2,11-17H2,(H,27,28,29,30)

> <INCHI_KEY>
AIBKIFHSQQYXLG-UHFFFAOYSA-N

> <FORMULA>
C24H29ClN6OS

> <MOLECULAR_WEIGHT>
485.045

> <EXACT_MASS>
484.181207977

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.1234749049210289

> <JCHEM_AVERAGE_POLARIZABILITY>
53.39941179166918

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{2-[(4-{[3-(4-chlorophenyl)propyl]sulfanyl}-6-(piperazin-1-yl)-1,3,5-triazin-2-yl)amino]ethyl}phenol

> <ALOGPS_LOGP>
4.83

> <JCHEM_LOGP>
6.042896433964956

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.872772254702753

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.260759298491916

> <JCHEM_PKA_STRONGEST_BASIC>
8.659212052701193

> <JCHEM_POLAR_SURFACE_AREA>
86.2

> <JCHEM_REFRACTIVITY>
140.66739999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <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 4-(2-{[4-{[3-(4-Chlorophenyl)Propyl]Sulfanyl}-6-(1-Piperazinyl)-1,3,5-Triazin-2-Yl]Amino}Ethyl)Phenol (DB04020)

Structure for 4-(2-{[4-{[3-(4-Chlorophenyl)Propyl]Sulfanyl}-6-(1-Piperazinyl)-1,3,5-Triazin-2-Yl]Amino}Ethyl)Phenol (DB04020)