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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:09:30 UTC

Update Date

2021-09-26 23:13:30 UTC

HMDB ID

HMDB0257256

Secondary Accession Numbers

None

Metabolite Identification

Common Name

10-(2-(Diethylamino)ethyl)-9(10H)-acridinone (4,5-dihydro-2-thiazolyl)hydrazone

Description

10-(2-(Diethylamino)ethyl)-9(10H)-acridinone (4,5-dihydro-2-thiazolyl)hydrazone belongs to the class of organic compounds known as acridines. These are organic compounds containing the acridine moiety, a linear tricyclic heterocycle which consists of two benzene rings joined by a pyridine ring. Based on a literature review very few articles have been published on 10-(2-(Diethylamino)ethyl)-9(10H)-acridinone (4,5-dihydro-2-thiazolyl)hydrazone. This compound has been identified in human blood as reported by (PMID: 31557052 ). 10-(2-(diethylamino)ethyl)-9(10h)-acridinone (4,5-dihydro-2-thiazolyl)hydrazone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 10-(2-(Diethylamino)ethyl)-9(10H)-acridinone (4,5-dihydro-2-thiazolyl)hydrazone is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1652309112120092D          

 28 31  0  0  0  0            999 V2000
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253   -2.9599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904   -2.9599    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
  8 28  1  0  0  0  0
M  END

HMDB0257256
     RDKit          3D
10-(2-(Diethylamino)ethyl)-9(10H)-acridinone (4,5-dihydro-2-thiazolyl)hydrazone
 55 58  0  0  0  0  0  0  0  0999 V2000
   -6.1520    1.5755   -1.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9915    0.6297   -1.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2108    0.3919   -0.5677 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8250   -0.3225    0.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1185   -1.7665    0.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8122    0.2991   -0.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0712   -0.0593    0.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6368   -0.1539    0.3489 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0704   -1.3393   -0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9175   -2.3647   -0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3907   -3.5773   -0.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651   -3.7733   -0.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8070   -2.7364   -0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2961   -1.5041   -0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1483   -0.4689    0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3675   -0.5165    0.1840 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -1.0442    0.0516 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6930   -0.1900   -0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6877   -0.1150    0.5984 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7535    0.7398    0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4948    1.6659   -0.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9590    0.9362   -1.4933 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5580    0.7450    0.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3879    1.8251    0.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8530    3.0365    1.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4893    3.1736    1.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3054    2.0801    1.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2069    0.8555    0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4384    1.9704   -2.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8258    2.4306   -0.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0553    1.0493   -1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3332    1.1100   -2.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3596   -0.3169   -2.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8066    0.1934    0.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2282   -0.2399    1.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8146   -2.0910    1.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2490   -2.4261    0.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6608   -1.9488   -0.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4505    1.3346   -1.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5254   -0.3383   -1.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3677    0.6920    1.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4631   -1.0158    0.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9651   -2.2703   -0.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0738   -4.3604   -1.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3695   -4.7393   -1.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8734   -2.8432   -0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8523   -2.0739    0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6964    0.1792    0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9393    1.3604    1.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3039    1.6469   -1.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2777    2.6912   -0.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4563    1.7113    0.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4558    3.9087    1.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0377    4.1310    1.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3513    2.2327    1.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 15 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28  8  1  0
 14  9  1  0
 22 18  1  0
 28 23  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
 10 43  1  0
 11 44  1  0
 12 45  1  0
 13 46  1  0
 17 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 27 55  1  0
M  END

  Mrv1652309112120092D          

 28 31  0  0  0  0            999 V2000
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253   -2.9599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904   -2.9599    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
  8 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257256

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN(CC)CCN1C2=CC=CC=C2C(=NNC2=NCCS2)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C22H27N5S/c1-3-26(4-2)14-15-27-19-11-7-5-9-17(19)21(18-10-6-8-12-20(18)27)24-25-22-23-13-16-28-22/h5-12H,3-4,13-16H2,1-2H3,(H,23,25)

> <INCHI_KEY>
OFJBLFHGVVUQEU-UHFFFAOYSA-N

> <FORMULA>
C22H27N5S

> <MOLECULAR_WEIGHT>
393.55

> <EXACT_MASS>
393.198717063

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
45.588570785924766

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{9-[2-(4,5-dihydro-1,3-thiazol-2-yl)hydrazin-1-ylidene]-9,10-dihydroacridin-10-yl}ethyl)diethylamine

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
4.579475308999999

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.505331747195955

> <JCHEM_POLAR_SURFACE_AREA>
43.23

> <JCHEM_REFRACTIVITY>
130.11990000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{9-[2-(4,5-dihydro-1,3-thiazol-2-yl)hydrazin-1-ylidene]acridin-10-yl}ethyl)diethylamine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257256
     RDKit          3D
10-(2-(Diethylamino)ethyl)-9(10H)-acridinone (4,5-dihydro-2-thiazolyl)hydrazone
 55 58  0  0  0  0  0  0  0  0999 V2000
   -6.1520    1.5755   -1.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9915    0.6297   -1.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2108    0.3919   -0.5677 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8250   -0.3225    0.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1185   -1.7665    0.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8122    0.2991   -0.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0712   -0.0593    0.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6368   -0.1539    0.3489 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0704   -1.3393   -0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9175   -2.3647   -0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3907   -3.5773   -0.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651   -3.7733   -0.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8070   -2.7364   -0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2961   -1.5041   -0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1483   -0.4689    0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3675   -0.5165    0.1840 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -1.0442    0.0516 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6930   -0.1900   -0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6877   -0.1150    0.5984 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7535    0.7398    0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4948    1.6659   -0.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9590    0.9362   -1.4933 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5580    0.7450    0.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3879    1.8251    0.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8530    3.0365    1.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4893    3.1736    1.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3054    2.0801    1.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2069    0.8555    0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4384    1.9704   -2.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8258    2.4306   -0.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0553    1.0493   -1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3332    1.1100   -2.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3596   -0.3169   -2.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8066    0.1934    0.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2282   -0.2399    1.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8146   -2.0910    1.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2490   -2.4261    0.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6608   -1.9488   -0.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4505    1.3346   -1.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5254   -0.3383   -1.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3677    0.6920    1.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4631   -1.0158    0.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9651   -2.2703   -0.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0738   -4.3604   -1.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3695   -4.7393   -1.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8734   -2.8432   -0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8523   -2.0739    0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6964    0.1792    0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9393    1.3604    1.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3039    1.6469   -1.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2777    2.6912   -0.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4563    1.7113    0.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4558    3.9087    1.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0377    4.1310    1.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3513    2.2327    1.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 15 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28  8  1  0
 14  9  1  0
 22 18  1  0
 28 23  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
 10 43  1  0
 11 44  1  0
 12 45  1  0
 13 46  1  0
 17 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 27 55  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       2.667   6.160   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       4.001   2.310   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       4.001  -2.310   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0       5.335  -3.080   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       6.581  -5.525   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       6.105  -6.990   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.565  -6.990   0.000  0.00  0.00           C+0
HETATM   22  S   UNK     0       4.089  -5.525   0.000  0.00  0.00           S+0
HETATM   23  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    3    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   28                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9   15                                                  
CONECT   15   14   16   23                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   18                                                       
CONECT   23   15   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23    8                                                  
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0257256
HETATM    1  C1  UNL     1      -6.152   1.576  -1.515  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.992   0.630  -1.727  1.00  0.00           C  
HETATM    3  N1  UNL     1      -4.211   0.392  -0.568  1.00  0.00           N  
HETATM    4  C3  UNL     1      -4.825  -0.322   0.480  1.00  0.00           C  
HETATM    5  C4  UNL     1      -5.119  -1.767   0.231  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.812   0.299  -0.748  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.071  -0.059   0.508  1.00  0.00           C  
HETATM    8  N2  UNL     1      -0.637  -0.154   0.349  1.00  0.00           N  
HETATM    9  C7  UNL     1      -0.070  -1.339  -0.039  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.917  -2.365  -0.363  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.391  -3.577  -0.779  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.965  -3.773  -0.876  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.807  -2.736  -0.549  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.296  -1.504  -0.125  1.00  0.00           C  
HETATM   15  C13 UNL     1       2.148  -0.469   0.180  1.00  0.00           C  
HETATM   16  N3  UNL     1       3.368  -0.517   0.184  1.00  0.00           N  
HETATM   17  N4  UNL     1       4.541  -1.044   0.052  1.00  0.00           N  
HETATM   18  C14 UNL     1       5.693  -0.190  -0.154  1.00  0.00           C  
HETATM   19  N5  UNL     1       6.688  -0.115   0.598  1.00  0.00           N  
HETATM   20  C15 UNL     1       7.753   0.740   0.319  1.00  0.00           C  
HETATM   21  C16 UNL     1       7.495   1.666  -0.841  1.00  0.00           C  
HETATM   22  S1  UNL     1       5.959   0.936  -1.493  1.00  0.00           S  
HETATM   23  C17 UNL     1       1.558   0.745   0.573  1.00  0.00           C  
HETATM   24  C18 UNL     1       2.388   1.825   0.876  1.00  0.00           C  
HETATM   25  C19 UNL     1       1.853   3.037   1.253  1.00  0.00           C  
HETATM   26  C20 UNL     1       0.489   3.174   1.328  1.00  0.00           C  
HETATM   27  C21 UNL     1      -0.305   2.080   1.020  1.00  0.00           C  
HETATM   28  C22 UNL     1       0.207   0.855   0.641  1.00  0.00           C  
HETATM   29  H1  UNL     1      -6.438   1.970  -2.513  1.00  0.00           H  
HETATM   30  H2  UNL     1      -5.826   2.431  -0.907  1.00  0.00           H  
HETATM   31  H3  UNL     1      -7.055   1.049  -1.134  1.00  0.00           H  
HETATM   32  H4  UNL     1      -4.333   1.110  -2.503  1.00  0.00           H  
HETATM   33  H5  UNL     1      -5.360  -0.317  -2.221  1.00  0.00           H  
HETATM   34  H6  UNL     1      -5.807   0.193   0.690  1.00  0.00           H  
HETATM   35  H7  UNL     1      -4.228  -0.240   1.410  1.00  0.00           H  
HETATM   36  H8  UNL     1      -5.815  -2.091   1.063  1.00  0.00           H  
HETATM   37  H9  UNL     1      -4.249  -2.426   0.284  1.00  0.00           H  
HETATM   38  H10 UNL     1      -5.661  -1.949  -0.716  1.00  0.00           H  
HETATM   39  H11 UNL     1      -2.451   1.335  -1.024  1.00  0.00           H  
HETATM   40  H12 UNL     1      -2.525  -0.338  -1.612  1.00  0.00           H  
HETATM   41  H13 UNL     1      -2.368   0.692   1.302  1.00  0.00           H  
HETATM   42  H14 UNL     1      -2.463  -1.016   0.989  1.00  0.00           H  
HETATM   43  H15 UNL     1      -1.965  -2.270  -0.321  1.00  0.00           H  
HETATM   44  H16 UNL     1      -1.074  -4.360  -1.027  1.00  0.00           H  
HETATM   45  H17 UNL     1       1.369  -4.739  -1.209  1.00  0.00           H  
HETATM   46  H18 UNL     1       2.873  -2.843  -0.615  1.00  0.00           H  
HETATM   47  H19 UNL     1       4.852  -2.074   0.079  1.00  0.00           H  
HETATM   48  H20 UNL     1       8.696   0.179   0.062  1.00  0.00           H  
HETATM   49  H21 UNL     1       7.939   1.360   1.238  1.00  0.00           H  
HETATM   50  H22 UNL     1       8.304   1.647  -1.593  1.00  0.00           H  
HETATM   51  H23 UNL     1       7.278   2.691  -0.478  1.00  0.00           H  
HETATM   52  H24 UNL     1       3.456   1.711   0.816  1.00  0.00           H  
HETATM   53  H25 UNL     1       2.456   3.909   1.500  1.00  0.00           H  
HETATM   54  H26 UNL     1       0.038   4.131   1.628  1.00  0.00           H  
HETATM   55  H27 UNL     1      -1.351   2.233   1.080  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   32   33
CONECT    3    4    6
CONECT    4    5   34   35
CONECT    5   36   37   38
CONECT    6    7   39   40
CONECT    7    8   41   42
CONECT    8    9   28
CONECT    9   10   10   14
CONECT   10   11   43
CONECT   11   12   12   44
CONECT   12   13   45
CONECT   13   14   14   46
CONECT   14   15
CONECT   15   16   16   23
CONECT   16   17
CONECT   17   18   47
CONECT   18   19   19   22
CONECT   19   20
CONECT   20   21   48   49
CONECT   21   22   50   51
CONECT   23   24   24   28
CONECT   24   25   52
CONECT   25   26   26   53
CONECT   26   27   54
CONECT   27   28   28   55
END

HMDB0257256
     RDKit          3D
10-(2-(Diethylamino)ethyl)-9(10H)-acridinone (4,5-dihydro-2-thiazolyl)hydrazone
 55 58  0  0  0  0  0  0  0  0999 V2000
   -6.1520    1.5755   -1.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9915    0.6297   -1.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2108    0.3919   -0.5677 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8250   -0.3225    0.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1185   -1.7665    0.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8122    0.2991   -0.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0712   -0.0593    0.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6368   -0.1539    0.3489 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0704   -1.3393   -0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9175   -2.3647   -0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3907   -3.5773   -0.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651   -3.7733   -0.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8070   -2.7364   -0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2961   -1.5041   -0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1483   -0.4689    0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3675   -0.5165    0.1840 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -1.0442    0.0516 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6930   -0.1900   -0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6877   -0.1150    0.5984 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7535    0.7398    0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4948    1.6659   -0.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9590    0.9362   -1.4933 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5580    0.7450    0.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3879    1.8251    0.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8530    3.0365    1.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4893    3.1736    1.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3054    2.0801    1.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2069    0.8555    0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4384    1.9704   -2.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8258    2.4306   -0.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0553    1.0493   -1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3332    1.1100   -2.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3596   -0.3169   -2.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8066    0.1934    0.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2282   -0.2399    1.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8146   -2.0910    1.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2490   -2.4261    0.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6608   -1.9488   -0.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4505    1.3346   -1.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5254   -0.3383   -1.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3677    0.6920    1.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4631   -1.0158    0.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9651   -2.2703   -0.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0738   -4.3604   -1.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3695   -4.7393   -1.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8734   -2.8432   -0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8523   -2.0739    0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6964    0.1792    0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9393    1.3604    1.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3039    1.6469   -1.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2777    2.6912   -0.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4563    1.7113    0.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4558    3.9087    1.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0377    4.1310    1.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3513    2.2327    1.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 15 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28  8  1  0
 14  9  1  0
 22 18  1  0
 28 23  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
 10 43  1  0
 11 44  1  0
 12 45  1  0
 13 46  1  0
 17 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 27 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₂₇N₅S

Average Molecular Weight

393.55

Monoisotopic Molecular Weight

393.198717063

IUPAC Name

(2-{9-[2-(4,5-dihydro-1,3-thiazol-2-yl)hydrazin-1-ylidene]-9,10-dihydroacridin-10-yl}ethyl)diethylamine

Traditional Name

(2-{9-[2-(4,5-dihydro-1,3-thiazol-2-yl)hydrazin-1-ylidene]acridin-10-yl}ethyl)diethylamine

CAS Registry Number

Not Available

SMILES

CCN(CC)CCN1C2=CC=CC=C2C(=NNC2=NCCS2)C2=CC=CC=C12

InChI Identifier

InChI=1S/C22H27N5S/c1-3-26(4-2)14-15-27-19-11-7-5-9-17(19)21(18-10-6-8-12-20(18)27)24-25-22-23-13-16-28-22/h5-12H,3-4,13-16H2,1-2H3,(H,23,25)

InChI Key

OFJBLFHGVVUQEU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acridines. These are organic compounds containing the acridine moiety, a linear tricyclic heterocycle which consists of two benzene rings joined by a pyridine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Benzoquinolines

Direct Parent

Acridines

Alternative Parents

Substituents

Acridine
Pyridine
Benzenoid
Heteroaromatic compound
Meta-thiazoline
Tertiary aliphatic amine
Tertiary amine
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Amine
Organic nitrogen compound
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.75	ALOGPS
logP	4.58	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Basic)	9.51	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	43.23 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	130.12 m³·mol⁻¹	ChemAxon
Polarizability	45.59 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	217.397	30932474
DeepCCS	[M+Na]+	192.624	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
10-(2-(Diethylamino)ethyl)-9(10H)-acridinone (4,5-dihydro-2-thiazolyl)hydrazone	CCN(CC)CCN1C2=CC=CC=C2C(=NNC2=NCCS2)C2=CC=CC=C12	4097.7	Standard polar	33892256
10-(2-(Diethylamino)ethyl)-9(10H)-acridinone (4,5-dihydro-2-thiazolyl)hydrazone	CCN(CC)CCN1C2=CC=CC=C2C(=NNC2=NCCS2)C2=CC=CC=C12	3216.1	Standard non polar	33892256
10-(2-(Diethylamino)ethyl)-9(10H)-acridinone (4,5-dihydro-2-thiazolyl)hydrazone	CCN(CC)CCN1C2=CC=CC=C2C(=NNC2=NCCS2)C2=CC=CC=C12	3617.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
10-(2-(Diethylamino)ethyl)-9(10H)-acridinone (4,5-dihydro-2-thiazolyl)hydrazone,1TMS,isomer #1	CCN(CC)CCN1C2=CC=CC=C2C(=NN(C2=NCCS2)[Si](C)(C)C)C2=CC=CC=C21	3547.7	Semi standard non polar	33892256
10-(2-(Diethylamino)ethyl)-9(10H)-acridinone (4,5-dihydro-2-thiazolyl)hydrazone,1TMS,isomer #1	CCN(CC)CCN1C2=CC=CC=C2C(=NN(C2=NCCS2)[Si](C)(C)C)C2=CC=CC=C21	3258.2	Standard non polar	33892256
10-(2-(Diethylamino)ethyl)-9(10H)-acridinone (4,5-dihydro-2-thiazolyl)hydrazone,1TMS,isomer #1	CCN(CC)CCN1C2=CC=CC=C2C(=NN(C2=NCCS2)[Si](C)(C)C)C2=CC=CC=C21	5316.1	Standard polar	33892256
10-(2-(Diethylamino)ethyl)-9(10H)-acridinone (4,5-dihydro-2-thiazolyl)hydrazone,1TBDMS,isomer #1	CCN(CC)CCN1C2=CC=CC=C2C(=NN(C2=NCCS2)[Si](C)(C)C(C)(C)C)C2=CC=CC=C21	3716.4	Semi standard non polar	33892256
10-(2-(Diethylamino)ethyl)-9(10H)-acridinone (4,5-dihydro-2-thiazolyl)hydrazone,1TBDMS,isomer #1	CCN(CC)CCN1C2=CC=CC=C2C(=NN(C2=NCCS2)[Si](C)(C)C(C)(C)C)C2=CC=CC=C21	3441.1	Standard non polar	33892256
10-(2-(Diethylamino)ethyl)-9(10H)-acridinone (4,5-dihydro-2-thiazolyl)hydrazone,1TBDMS,isomer #1	CCN(CC)CCN1C2=CC=CC=C2C(=NN(C2=NCCS2)[Si](C)(C)C(C)(C)C)C2=CC=CC=C21	5251.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 10-(2-(Diethylamino)ethyl)-9(10H)-acridinone (4,5-dihydro-2-thiazolyl)hydrazone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a70-9025000000-10504632c02a1e47d396	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10-(2-(Diethylamino)ethyl)-9(10H)-acridinone (4,5-dihydro-2-thiazolyl)hydrazone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

129119

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146388

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 10-(2-(Diethylamino)ethyl)-9(10H)-acridinone (4,5-dihydro-2-thiazolyl)hydrazone (HMDB0257256)

MOL for HMDB0257256 (10-(2-(Diethylamino)ethyl)-9(10H)-acridinone (4,5-dihydro-2-thiazolyl)hydrazone)

3D MOL for HMDB0257256 (10-(2-(Diethylamino)ethyl)-9(10H)-acridinone (4,5-dihydro-2-thiazolyl)hydrazone)

3D SDF for HMDB0257256 (10-(2-(Diethylamino)ethyl)-9(10H)-acridinone (4,5-dihydro-2-thiazolyl)hydrazone)

3D-SDF for HMDB0257256 (10-(2-(Diethylamino)ethyl)-9(10H)-acridinone (4,5-dihydro-2-thiazolyl)hydrazone)

PDB for HMDB0257256 (10-(2-(Diethylamino)ethyl)-9(10H)-acridinone (4,5-dihydro-2-thiazolyl)hydrazone)

3D PDB for HMDB0257256 (10-(2-(Diethylamino)ethyl)-9(10H)-acridinone (4,5-dihydro-2-thiazolyl)hydrazone)

SMILES for HMDB0257256 (10-(2-(Diethylamino)ethyl)-9(10H)-acridinone (4,5-dihydro-2-thiazolyl)hydrazone)

INCHI for HMDB0257256 (10-(2-(Diethylamino)ethyl)-9(10H)-acridinone (4,5-dihydro-2-thiazolyl)hydrazone)

Structure for HMDB0257256 (10-(2-(Diethylamino)ethyl)-9(10H)-acridinone (4,5-dihydro-2-thiazolyl)hydrazone)

3D Structure for HMDB0257256 (10-(2-(Diethylamino)ethyl)-9(10H)-acridinone (4,5-dihydro-2-thiazolyl)hydrazone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra