3D structure for 4-{4-[(5-hydroxy-2-methylphenyl)amino]quinolin-7-yl}-1,3-thiazole-2-carbaldehyde (DB07832)

23644582
  -OEChem-10051721093D

41 44  0     0  0  0  0  0  0999 V2000
   -6.2180    1.9092    0.2577 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8645   -1.8702    1.9972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2585   -1.8011    0.9885 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4999    0.6067   -0.3705 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4356   -2.2503   -1.2851 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8715   -0.2943    0.3747 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1315   -0.0521   -0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4897   -0.3378   -0.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8101   -1.0509   -0.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8333    0.4687    0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5836    0.4671   -0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2949    1.1887    0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1592   -0.7665   -0.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6504    1.4462    0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7924    1.4216   -0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8788   -1.5728   -1.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9844    0.7222    0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1933   -0.6371    0.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8852   -2.4862   -1.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1115    1.2687    0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5124   -0.7901    1.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4342    2.6170   -1.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4715    0.1629    0.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5281    1.9854   -0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0777    0.2149    0.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2262   -0.5699    0.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2242    1.5647   -0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4034    1.9747    0.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8917   -1.5325   -0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9362    2.4112    0.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9131   -1.8332   -1.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4544   -1.3758    1.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287   -3.4656   -1.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8710    2.0022   -0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9545    2.3142   -2.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7615    3.2768   -0.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3192    3.2036   -1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5006    0.0490    1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0564    2.9304   -0.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0798   -2.4273    2.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1814   -0.0200    0.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2 21  1  0  0  0  0
  2 40  1  0  0  0  0
  3 26  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 27  1  0  0  0  0
  5  9  2  0  0  0  0
  5 19  1  0  0  0  0
  6 17  1  0  0  0  0
  6 25  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  2  0  0  0  0
 10 18  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 20  1  0  0  0  0
 15 22  1  0  0  0  0
 16 19  2  0  0  0  0
 16 31  1  0  0  0  0
 17 24  2  0  0  0  0
 18 21  2  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 23  2  0  0  0  0
 20 34  1  0  0  0  0
 21 23  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 26  1  0  0  0  0
 26 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07832

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C(NC2=CC=NC3=CC(=CC=C23)C2=CSC(C=O)=N2)C=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H15N3O2S/c1-12-2-4-14(25)9-17(12)22-16-6-7-21-18-8-13(3-5-15(16)18)19-11-26-20(10-24)23-19/h2-11,25H,1H3,(H,21,22)

> <INCHI_KEY>
VKQPTVJDZIILPG-UHFFFAOYSA-N

> <FORMULA>
C20H15N3O2S

> <MOLECULAR_WEIGHT>
361.417

> <EXACT_MASS>
361.088497429

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.4961691700839012

> <JCHEM_AVERAGE_POLARIZABILITY>
38.6713564707092

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{4-[(5-hydroxy-2-methylphenyl)amino]quinolin-7-yl}-1,3-thiazole-2-carbaldehyde

> <ALOGPS_LOGP>
4.84

> <JCHEM_LOGP>
4.851290797666667

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.40276918242508

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.041622566130087

> <JCHEM_PKA_STRONGEST_BASIC>
6.9949234532979725

> <JCHEM_POLAR_SURFACE_AREA>
75.11

> <JCHEM_REFRACTIVITY>
101.5082

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-03 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 4-{4-[(5-hydroxy-2-methylphenyl)amino]quinolin-7-yl}-1,3-thiazole-2-carbaldehyde (DB07832)

Structure for 4-{4-[(5-hydroxy-2-methylphenyl)amino]quinolin-7-yl}-1,3-thiazole-2-carbaldehyde (DB07832)