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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:05:10 UTC

Update Date

2021-09-26 23:17:03 UTC

HMDB ID

HMDB0259491

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-(4-(4-Amino-2-ethyl-imidazo(4,5-c)quinolin-1-yl)butyl)methanesulfonamide

Description

CPG-52852 belongs to the class of organic compounds known as imidazoquinolines. These are aromatic heterocyclic compounds containing an imidazole ring fused to a quinoline ring system. In some configurations, the imidazole ring shares a nitrogen atom with the quinoline moiety. Based on a literature review very few articles have been published on CPG-52852. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-(4-(4-amino-2-ethyl-imidazo(4,5-c)quinolin-1-yl)butyl)methanesulfonamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-(4-(4-Amino-2-ethyl-imidazo(4,5-c)quinolin-1-yl)butyl)methanesulfonamide 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

  Mrv1652310211600312D          

 25 27  0  0  0  0            999 V2000
    4.3355   -1.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3613   -0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601    0.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995    0.8656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983    1.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637    0.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963   -0.2691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6996   -1.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2952   -1.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0986   -2.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6941   -3.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4975   -3.8145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0930   -4.3855    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6886   -4.9564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6639   -3.7899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5221   -4.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045   -0.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837    1.8150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083    1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8429    2.4905    0.0000 N   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
  5 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END

HMDB0259491
     RDKit          3D
N-(4-(4-Amino-2-ethyl-imidazo(4,5-c)quinolin-1-yl)butyl)methanesulfonamide
 48 50  0  0  0  0  0  0  0  0999 V2000
   -0.4917   -3.6438    1.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0167   -2.4288    1.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1179   -1.5742    0.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3836   -1.8571    0.9643 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1383   -0.8786    0.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5016   -0.7303    0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3647   -1.7089    1.0310 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9939    0.3565   -0.1811 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1713    1.2623   -0.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7317    2.3843   -1.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9110    3.3230   -1.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5398    3.1871   -1.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9526    2.0670   -1.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7812    1.1404   -0.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2442    0.0255   -0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0020   -0.3901    0.0428 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2466    0.1494   -0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8696    1.1329    0.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1734    1.6328    0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1656    0.5413   -0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3961    1.1171   -0.6999 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5672   -0.1338   -0.9812 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.0042   -0.9823    0.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9555   -1.0882   -1.9673 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8012    0.4249   -1.5979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3734   -3.5512    3.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5978   -3.7415    1.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0236   -4.5796    1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6888   -2.6887    0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6422   -1.8579    1.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1465   -2.0518    1.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1934   -2.0673    0.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7995    2.4881   -1.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4020    4.1707   -2.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9075    3.9374   -2.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8870    2.0333   -1.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0213   -0.7228   -0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3987    0.3953   -1.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1244    0.5715    1.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1967    1.9314    0.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0135    2.1983   -0.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6497    2.3383    0.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3871    0.0172    0.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8550   -0.2103   -0.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2474    1.6149   -1.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8777   -0.3735    1.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0530   -1.3345    0.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3046   -1.8459    0.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 22 25  2  0
 16  3  1  0
 15  5  1  0
 14  9  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  7 31  1  0
  7 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 23 46  1  0
 23 47  1  0
 23 48  1  0
M  END

  Mrv1652310211600312D          

 25 27  0  0  0  0            999 V2000
    4.3355   -1.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3613   -0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601    0.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995    0.8656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983    1.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637    0.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963   -0.2691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6996   -1.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2952   -1.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0986   -2.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6941   -3.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4975   -3.8145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0930   -4.3855    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6886   -4.9564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6639   -3.7899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5221   -4.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045   -0.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837    1.8150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083    1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8429    2.4905    0.0000 N   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
  5 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259491

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1=NC2=C(N1CCCCNS(C)(=O)=O)C1=CC=CC=C1N=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C17H23N5O2S/c1-3-14-21-15-16(12-8-4-5-9-13(12)20-17(15)18)22(14)11-7-6-10-19-25(2,23)24/h4-5,8-9,19H,3,6-7,10-11H2,1-2H3,(H2,18,20)

> <INCHI_KEY>
YZOQZEXYFLXNKA-UHFFFAOYSA-N

> <FORMULA>
C17H23N5O2S

> <MOLECULAR_WEIGHT>
361.46

> <EXACT_MASS>
361.157246175

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
39.45769428489777

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-{4-amino-2-ethyl-1H-imidazo[4,5-c]quinolin-1-yl}butyl)methanesulfonamide

> <ALOGPS_LOGP>
1.82

> <JCHEM_LOGP>
1.3241908900000003

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.067480883381759

> <JCHEM_PKA_STRONGEST_BASIC>
5.329187667490798

> <JCHEM_POLAR_SURFACE_AREA>
102.89999999999999

> <JCHEM_REFRACTIVITY>
98.37260000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-{4-amino-2-ethylimidazo[4,5-c]quinolin-1-yl}butyl)methanesulfonamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259491
     RDKit          3D
N-(4-(4-Amino-2-ethyl-imidazo(4,5-c)quinolin-1-yl)butyl)methanesulfonamide
 48 50  0  0  0  0  0  0  0  0999 V2000
   -0.4917   -3.6438    1.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0167   -2.4288    1.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1179   -1.5742    0.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3836   -1.8571    0.9643 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1383   -0.8786    0.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5016   -0.7303    0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3647   -1.7089    1.0310 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9939    0.3565   -0.1811 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1713    1.2623   -0.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7317    2.3843   -1.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9110    3.3230   -1.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5398    3.1871   -1.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9526    2.0670   -1.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7812    1.1404   -0.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2442    0.0255   -0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0020   -0.3901    0.0428 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2466    0.1494   -0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8696    1.1329    0.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1734    1.6328    0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1656    0.5413   -0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3961    1.1171   -0.6999 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5672   -0.1338   -0.9812 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.0042   -0.9823    0.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9555   -1.0882   -1.9673 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8012    0.4249   -1.5979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3734   -3.5512    3.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5978   -3.7415    1.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0236   -4.5796    1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6888   -2.6887    0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6422   -1.8579    1.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1465   -2.0518    1.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1934   -2.0673    0.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7995    2.4881   -1.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4020    4.1707   -2.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9075    3.9374   -2.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8870    2.0333   -1.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0213   -0.7228   -0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3987    0.3953   -1.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1244    0.5715    1.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1967    1.9314    0.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0135    2.1983   -0.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6497    2.3383    0.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3871    0.0172    0.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8550   -0.2103   -0.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2474    1.6149   -1.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8777   -0.3735    1.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0530   -1.3345    0.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3046   -1.8459    0.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 22 25  2  0
 16  3  1  0
 15  5  1  0
 14  9  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  7 31  1  0
  7 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 23 46  1  0
 23 47  1  0
 23 48  1  0
M  END

HEADER    PROTEIN                                 21-OCT-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-OCT-16         0                                  
HETATM    1  C   UNK     0       8.093  -2.271   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.141  -0.731   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.832   0.080   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       6.719   1.616   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       5.223   1.983   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.412   0.674   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       5.406  -0.502   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       5.039  -1.998   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.151  -3.064   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.784  -4.559   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.896  -5.625   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       6.529  -7.120   0.000  0.00  0.00           N+0
HETATM   13  S   UNK     0       7.640  -8.186   0.000  0.00  0.00           S+0
HETATM   14  O   UNK     0       8.752  -9.252   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       8.706  -7.074   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.575  -9.298   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.873   0.722   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.062  -0.587   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.522  -0.539   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.206   0.818   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.606   2.127   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.145   2.079   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       2.956   3.388   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       4.495   3.340   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       5.307   4.649   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   24                                                  
CONECT    6    5    7   17                                                  
CONECT    7    6    3    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
CONECT   17    6   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23    5   25                                                  
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0259491
HETATM    1  C1  UNL     1      -0.492  -3.644   1.907  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.017  -2.429   1.173  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.118  -1.574   0.734  1.00  0.00           C  
HETATM    4  N1  UNL     1      -2.384  -1.857   0.964  1.00  0.00           N  
HETATM    5  C4  UNL     1      -3.138  -0.879   0.438  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.502  -0.730   0.422  1.00  0.00           C  
HETATM    7  N2  UNL     1      -5.365  -1.709   1.031  1.00  0.00           N  
HETATM    8  N3  UNL     1      -4.994   0.357  -0.181  1.00  0.00           N  
HETATM    9  C6  UNL     1      -4.171   1.262  -0.746  1.00  0.00           C  
HETATM   10  C7  UNL     1      -4.732   2.384  -1.356  1.00  0.00           C  
HETATM   11  C8  UNL     1      -3.911   3.323  -1.931  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.540   3.187  -1.921  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.953   2.067  -1.313  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.781   1.140  -0.746  1.00  0.00           C  
HETATM   15  C12 UNL     1      -2.244   0.026  -0.131  1.00  0.00           C  
HETATM   16  N4  UNL     1      -1.002  -0.390   0.043  1.00  0.00           N  
HETATM   17  C13 UNL     1       0.247   0.149  -0.363  1.00  0.00           C  
HETATM   18  C14 UNL     1       0.870   1.133   0.613  1.00  0.00           C  
HETATM   19  C15 UNL     1       2.173   1.633   0.060  1.00  0.00           C  
HETATM   20  C16 UNL     1       3.166   0.541  -0.174  1.00  0.00           C  
HETATM   21  N5  UNL     1       4.396   1.117  -0.700  1.00  0.00           N  
HETATM   22  S1  UNL     1       5.567  -0.134  -0.981  1.00  0.00           S  
HETATM   23  C17 UNL     1       6.004  -0.982   0.494  1.00  0.00           C  
HETATM   24  O1  UNL     1       4.956  -1.088  -1.967  1.00  0.00           O  
HETATM   25  O2  UNL     1       6.801   0.425  -1.598  1.00  0.00           O  
HETATM   26  H1  UNL     1      -0.373  -3.551   3.010  1.00  0.00           H  
HETATM   27  H2  UNL     1      -1.598  -3.742   1.733  1.00  0.00           H  
HETATM   28  H3  UNL     1      -0.024  -4.580   1.527  1.00  0.00           H  
HETATM   29  H4  UNL     1       0.689  -2.689   0.333  1.00  0.00           H  
HETATM   30  H5  UNL     1       0.642  -1.858   1.916  1.00  0.00           H  
HETATM   31  H6  UNL     1      -5.147  -2.052   1.978  1.00  0.00           H  
HETATM   32  H7  UNL     1      -6.193  -2.067   0.533  1.00  0.00           H  
HETATM   33  H8  UNL     1      -5.799   2.488  -1.363  1.00  0.00           H  
HETATM   34  H9  UNL     1      -4.402   4.171  -2.390  1.00  0.00           H  
HETATM   35  H10 UNL     1      -1.907   3.937  -2.378  1.00  0.00           H  
HETATM   36  H11 UNL     1      -0.887   2.033  -1.331  1.00  0.00           H  
HETATM   37  H12 UNL     1       1.021  -0.723  -0.284  1.00  0.00           H  
HETATM   38  H13 UNL     1       0.399   0.395  -1.412  1.00  0.00           H  
HETATM   39  H14 UNL     1       1.124   0.572   1.558  1.00  0.00           H  
HETATM   40  H15 UNL     1       0.197   1.931   0.907  1.00  0.00           H  
HETATM   41  H16 UNL     1       2.014   2.198  -0.882  1.00  0.00           H  
HETATM   42  H17 UNL     1       2.650   2.338   0.794  1.00  0.00           H  
HETATM   43  H18 UNL     1       3.387   0.017   0.766  1.00  0.00           H  
HETATM   44  H19 UNL     1       2.855  -0.210  -0.931  1.00  0.00           H  
HETATM   45  H20 UNL     1       4.247   1.615  -1.592  1.00  0.00           H  
HETATM   46  H21 UNL     1       5.878  -0.373   1.415  1.00  0.00           H  
HETATM   47  H22 UNL     1       7.053  -1.335   0.406  1.00  0.00           H  
HETATM   48  H23 UNL     1       5.305  -1.846   0.611  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   29   30
CONECT    3    4    4   16
CONECT    4    5
CONECT    5    6    6   15
CONECT    6    7    8
CONECT    7   31   32
CONECT    8    9    9
CONECT    9   10   14
CONECT   10   11   11   33
CONECT   11   12   34
CONECT   12   13   13   35
CONECT   13   14   36
CONECT   14   15   15
CONECT   15   16
CONECT   16   17
CONECT   17   18   37   38
CONECT   18   19   39   40
CONECT   19   20   41   42
CONECT   20   21   43   44
CONECT   21   22   45
CONECT   22   23   24   24   25
CONECT   22   25
CONECT   23   46   47   48
END

HMDB0259491
     RDKit          3D
N-(4-(4-Amino-2-ethyl-imidazo(4,5-c)quinolin-1-yl)butyl)methanesulfonamide
 48 50  0  0  0  0  0  0  0  0999 V2000
   -0.4917   -3.6438    1.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0167   -2.4288    1.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1179   -1.5742    0.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3836   -1.8571    0.9643 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1383   -0.8786    0.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5016   -0.7303    0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3647   -1.7089    1.0310 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9939    0.3565   -0.1811 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1713    1.2623   -0.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7317    2.3843   -1.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9110    3.3230   -1.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5398    3.1871   -1.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9526    2.0670   -1.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7812    1.1404   -0.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2442    0.0255   -0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0020   -0.3901    0.0428 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2466    0.1494   -0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8696    1.1329    0.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1734    1.6328    0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1656    0.5413   -0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3961    1.1171   -0.6999 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5672   -0.1338   -0.9812 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.0042   -0.9823    0.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9555   -1.0882   -1.9673 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8012    0.4249   -1.5979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3734   -3.5512    3.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5978   -3.7415    1.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0236   -4.5796    1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6888   -2.6887    0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6422   -1.8579    1.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1465   -2.0518    1.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1934   -2.0673    0.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7995    2.4881   -1.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4020    4.1707   -2.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9075    3.9374   -2.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8870    2.0333   -1.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0213   -0.7228   -0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3987    0.3953   -1.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1244    0.5715    1.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1967    1.9314    0.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0135    2.1983   -0.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6497    2.3383    0.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3871    0.0172    0.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8550   -0.2103   -0.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2474    1.6149   -1.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8777   -0.3735    1.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0530   -1.3345    0.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3046   -1.8459    0.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 22 25  2  0
 16  3  1  0
 15  5  1  0
 14  9  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  7 31  1  0
  7 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 23 46  1  0
 23 47  1  0
 23 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-(4-(4-amino-2-Ethyl-1H-imidazo(4,5-c)quinolin-1-yl)butyl)methanesulfonamide	MeSH
Toll-like receptor 7 agonist 852a	MeSH
N-(4-(4-amino-2-Ethyl-1H-imidazo(4,5C)quinolin-1-yl)butyl)methanesulfonamide	MeSH
852a Compound	MeSH

Chemical Formula

C₁₇H₂₃N₅O₂S

Average Molecular Weight

361.46

Monoisotopic Molecular Weight

361.157246175

IUPAC Name

N-(4-{4-amino-2-ethyl-1H-imidazo[4,5-c]quinolin-1-yl}butyl)methanesulfonamide

Traditional Name

N-(4-{4-amino-2-ethylimidazo[4,5-c]quinolin-1-yl}butyl)methanesulfonamide

CAS Registry Number

Not Available

SMILES

CCC1=NC2=C(N1CCCCNS(C)(=O)=O)C1=CC=CC=C1N=C2N

InChI Identifier

InChI=1S/C17H23N5O2S/c1-3-14-21-15-16(12-8-4-5-9-13(12)20-17(15)18)22(14)11-7-6-10-19-25(2,23)24/h4-5,8-9,19H,3,6-7,10-11H2,1-2H3,(H2,18,20)

InChI Key

YZOQZEXYFLXNKA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as imidazoquinolines. These are aromatic heterocyclic compounds containing an imidazole ring fused to a quinoline ring system. In some configurations, the imidazole ring shares a nitrogen atom with the quinoline moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Imidazoquinolines

Direct Parent

Imidazoquinolines

Alternative Parents

Substituents

Imidazoquinoline
Aminoquinoline
Imidazopyridine
Imidazo-[4,5-c]pyridine
Aminopyridine
N-substituted imidazole
Pyridine
Organic sulfonic acid amide
Imidolactam
Benzenoid
Organosulfonic acid amide
Azole
Imidazole
Heteroaromatic compound
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Aminosulfonyl compound
Sulfonyl
Azacycle
Organosulfur compound
Organonitrogen compound
Hydrocarbon derivative
Primary amine
Organic oxygen compound
Amine
Organic nitrogen compound
Organic oxide
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	1.82	ALOGPS
logP	1.32	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	12.07	ChemAxon
pKa (Strongest Basic)	5.33	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	102.9 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	98.37 m³·mol⁻¹	ChemAxon
Polarizability	39.46 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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+H]+	178.14	30932474
DeepCCS	[M-H]-	175.782	30932474
DeepCCS	[M-2H]-	209.825	30932474
DeepCCS	[M+Na]+	185.279	30932474
AllCCS	[M+H]+	185.0	32859911
AllCCS	[M+H-H2O]+	182.2	32859911
AllCCS	[M+NH4]+	187.5	32859911
AllCCS	[M+Na]+	188.2	32859911
AllCCS	[M-H]-	183.5	32859911
AllCCS	[M+Na-2H]-	183.7	32859911
AllCCS	[M+HCOO]-	184.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-(4-(4-Amino-2-ethyl-imidazo(4,5-c)quinolin-1-yl)butyl)methanesulfonamide	CCC1=NC2=C(N1CCCCNS(C)(=O)=O)C1=CC=CC=C1N=C2N	5193.1	Standard polar	33892256
N-(4-(4-Amino-2-ethyl-imidazo(4,5-c)quinolin-1-yl)butyl)methanesulfonamide	CCC1=NC2=C(N1CCCCNS(C)(=O)=O)C1=CC=CC=C1N=C2N	3434.6	Standard non polar	33892256
N-(4-(4-Amino-2-ethyl-imidazo(4,5-c)quinolin-1-yl)butyl)methanesulfonamide	CCC1=NC2=C(N1CCCCNS(C)(=O)=O)C1=CC=CC=C1N=C2N	3510.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-(4-(4-Amino-2-ethyl-imidazo(4,5-c)quinolin-1-yl)butyl)methanesulfonamide,1TMS,isomer #1	CCC1=NC2=C(N[Si](C)(C)C)N=C3C=CC=CC3=C2N1CCCCNS(C)(=O)=O	3401.9	Semi standard non polar	33892256
N-(4-(4-Amino-2-ethyl-imidazo(4,5-c)quinolin-1-yl)butyl)methanesulfonamide,1TMS,isomer #1	CCC1=NC2=C(N[Si](C)(C)C)N=C3C=CC=CC3=C2N1CCCCNS(C)(=O)=O	3263.3	Standard non polar	33892256
N-(4-(4-Amino-2-ethyl-imidazo(4,5-c)quinolin-1-yl)butyl)methanesulfonamide,1TMS,isomer #1	CCC1=NC2=C(N[Si](C)(C)C)N=C3C=CC=CC3=C2N1CCCCNS(C)(=O)=O	5155.5	Standard polar	33892256
N-(4-(4-Amino-2-ethyl-imidazo(4,5-c)quinolin-1-yl)butyl)methanesulfonamide,1TMS,isomer #2	CCC1=NC2=C(N)N=C3C=CC=CC3=C2N1CCCCN([Si](C)(C)C)S(C)(=O)=O	3392.7	Semi standard non polar	33892256
N-(4-(4-Amino-2-ethyl-imidazo(4,5-c)quinolin-1-yl)butyl)methanesulfonamide,1TMS,isomer #2	CCC1=NC2=C(N)N=C3C=CC=CC3=C2N1CCCCN([Si](C)(C)C)S(C)(=O)=O	3218.4	Standard non polar	33892256
N-(4-(4-Amino-2-ethyl-imidazo(4,5-c)quinolin-1-yl)butyl)methanesulfonamide,1TMS,isomer #2	CCC1=NC2=C(N)N=C3C=CC=CC3=C2N1CCCCN([Si](C)(C)C)S(C)(=O)=O	5260.3	Standard polar	33892256
N-(4-(4-Amino-2-ethyl-imidazo(4,5-c)quinolin-1-yl)butyl)methanesulfonamide,2TMS,isomer #1	CCC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=C3C=CC=CC3=C2N1CCCCNS(C)(=O)=O	3299.8	Semi standard non polar	33892256
N-(4-(4-Amino-2-ethyl-imidazo(4,5-c)quinolin-1-yl)butyl)methanesulfonamide,2TMS,isomer #1	CCC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=C3C=CC=CC3=C2N1CCCCNS(C)(=O)=O	3472.2	Standard non polar	33892256
N-(4-(4-Amino-2-ethyl-imidazo(4,5-c)quinolin-1-yl)butyl)methanesulfonamide,2TMS,isomer #1	CCC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=C3C=CC=CC3=C2N1CCCCNS(C)(=O)=O	4621.7	Standard polar	33892256
N-(4-(4-Amino-2-ethyl-imidazo(4,5-c)quinolin-1-yl)butyl)methanesulfonamide,2TMS,isomer #2	CCC1=NC2=C(N[Si](C)(C)C)N=C3C=CC=CC3=C2N1CCCCN([Si](C)(C)C)S(C)(=O)=O	3396.4	Semi standard non polar	33892256
N-(4-(4-Amino-2-ethyl-imidazo(4,5-c)quinolin-1-yl)butyl)methanesulfonamide,2TMS,isomer #2	CCC1=NC2=C(N[Si](C)(C)C)N=C3C=CC=CC3=C2N1CCCCN([Si](C)(C)C)S(C)(=O)=O	3387.2	Standard non polar	33892256
N-(4-(4-Amino-2-ethyl-imidazo(4,5-c)quinolin-1-yl)butyl)methanesulfonamide,2TMS,isomer #2	CCC1=NC2=C(N[Si](C)(C)C)N=C3C=CC=CC3=C2N1CCCCN([Si](C)(C)C)S(C)(=O)=O	4658.2	Standard polar	33892256
N-(4-(4-Amino-2-ethyl-imidazo(4,5-c)quinolin-1-yl)butyl)methanesulfonamide,3TMS,isomer #1	CCC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=C3C=CC=CC3=C2N1CCCCN([Si](C)(C)C)S(C)(=O)=O	3364.4	Semi standard non polar	33892256
N-(4-(4-Amino-2-ethyl-imidazo(4,5-c)quinolin-1-yl)butyl)methanesulfonamide,3TMS,isomer #1	CCC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=C3C=CC=CC3=C2N1CCCCN([Si](C)(C)C)S(C)(=O)=O	3597.2	Standard non polar	33892256
N-(4-(4-Amino-2-ethyl-imidazo(4,5-c)quinolin-1-yl)butyl)methanesulfonamide,3TMS,isomer #1	CCC1=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=C3C=CC=CC3=C2N1CCCCN([Si](C)(C)C)S(C)(=O)=O	4226.5	Standard polar	33892256
N-(4-(4-Amino-2-ethyl-imidazo(4,5-c)quinolin-1-yl)butyl)methanesulfonamide,1TBDMS,isomer #1	CCC1=NC2=C(N[Si](C)(C)C(C)(C)C)N=C3C=CC=CC3=C2N1CCCCNS(C)(=O)=O	3572.4	Semi standard non polar	33892256
N-(4-(4-Amino-2-ethyl-imidazo(4,5-c)quinolin-1-yl)butyl)methanesulfonamide,1TBDMS,isomer #1	CCC1=NC2=C(N[Si](C)(C)C(C)(C)C)N=C3C=CC=CC3=C2N1CCCCNS(C)(=O)=O	3527.0	Standard non polar	33892256
N-(4-(4-Amino-2-ethyl-imidazo(4,5-c)quinolin-1-yl)butyl)methanesulfonamide,1TBDMS,isomer #1	CCC1=NC2=C(N[Si](C)(C)C(C)(C)C)N=C3C=CC=CC3=C2N1CCCCNS(C)(=O)=O	5081.2	Standard polar	33892256
N-(4-(4-Amino-2-ethyl-imidazo(4,5-c)quinolin-1-yl)butyl)methanesulfonamide,1TBDMS,isomer #2	CCC1=NC2=C(N)N=C3C=CC=CC3=C2N1CCCCN([Si](C)(C)C(C)(C)C)S(C)(=O)=O	3588.1	Semi standard non polar	33892256
N-(4-(4-Amino-2-ethyl-imidazo(4,5-c)quinolin-1-yl)butyl)methanesulfonamide,1TBDMS,isomer #2	CCC1=NC2=C(N)N=C3C=CC=CC3=C2N1CCCCN([Si](C)(C)C(C)(C)C)S(C)(=O)=O	3477.3	Standard non polar	33892256
N-(4-(4-Amino-2-ethyl-imidazo(4,5-c)quinolin-1-yl)butyl)methanesulfonamide,1TBDMS,isomer #2	CCC1=NC2=C(N)N=C3C=CC=CC3=C2N1CCCCN([Si](C)(C)C(C)(C)C)S(C)(=O)=O	5174.9	Standard polar	33892256
N-(4-(4-Amino-2-ethyl-imidazo(4,5-c)quinolin-1-yl)butyl)methanesulfonamide,2TBDMS,isomer #1	CCC1=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C3C=CC=CC3=C2N1CCCCNS(C)(=O)=O	3629.9	Semi standard non polar	33892256
N-(4-(4-Amino-2-ethyl-imidazo(4,5-c)quinolin-1-yl)butyl)methanesulfonamide,2TBDMS,isomer #1	CCC1=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C3C=CC=CC3=C2N1CCCCNS(C)(=O)=O	3965.3	Standard non polar	33892256
N-(4-(4-Amino-2-ethyl-imidazo(4,5-c)quinolin-1-yl)butyl)methanesulfonamide,2TBDMS,isomer #1	CCC1=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C3C=CC=CC3=C2N1CCCCNS(C)(=O)=O	4526.0	Standard polar	33892256
N-(4-(4-Amino-2-ethyl-imidazo(4,5-c)quinolin-1-yl)butyl)methanesulfonamide,2TBDMS,isomer #2	CCC1=NC2=C(N[Si](C)(C)C(C)(C)C)N=C3C=CC=CC3=C2N1CCCCN([Si](C)(C)C(C)(C)C)S(C)(=O)=O	3768.1	Semi standard non polar	33892256
N-(4-(4-Amino-2-ethyl-imidazo(4,5-c)quinolin-1-yl)butyl)methanesulfonamide,2TBDMS,isomer #2	CCC1=NC2=C(N[Si](C)(C)C(C)(C)C)N=C3C=CC=CC3=C2N1CCCCN([Si](C)(C)C(C)(C)C)S(C)(=O)=O	3920.5	Standard non polar	33892256
N-(4-(4-Amino-2-ethyl-imidazo(4,5-c)quinolin-1-yl)butyl)methanesulfonamide,2TBDMS,isomer #2	CCC1=NC2=C(N[Si](C)(C)C(C)(C)C)N=C3C=CC=CC3=C2N1CCCCN([Si](C)(C)C(C)(C)C)S(C)(=O)=O	4605.3	Standard polar	33892256
N-(4-(4-Amino-2-ethyl-imidazo(4,5-c)quinolin-1-yl)butyl)methanesulfonamide,3TBDMS,isomer #1	CCC1=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C3C=CC=CC3=C2N1CCCCN([Si](C)(C)C(C)(C)C)S(C)(=O)=O	3880.8	Semi standard non polar	33892256
N-(4-(4-Amino-2-ethyl-imidazo(4,5-c)quinolin-1-yl)butyl)methanesulfonamide,3TBDMS,isomer #1	CCC1=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C3C=CC=CC3=C2N1CCCCN([Si](C)(C)C(C)(C)C)S(C)(=O)=O	4372.2	Standard non polar	33892256
N-(4-(4-Amino-2-ethyl-imidazo(4,5-c)quinolin-1-yl)butyl)methanesulfonamide,3TBDMS,isomer #1	CCC1=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=C3C=CC=CC3=C2N1CCCCN([Si](C)(C)C(C)(C)C)S(C)(=O)=O	4272.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-(4-Amino-2-ethyl-imidazo(4,5-c)quinolin-1-yl)butyl)methanesulfonamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-2591000000-216bb7e45db24c68a3bb	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-(4-Amino-2-ethyl-imidazo(4,5-c)quinolin-1-yl)butyl)methanesulfonamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(4-(4-Amino-2-ethyl-imidazo(4,5-c)quinolin-1-yl)butyl)methanesulfonamide 10V, Positive-QTOF	splash10-03di-1169000000-91656810853ef7819d74	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(4-(4-Amino-2-ethyl-imidazo(4,5-c)quinolin-1-yl)butyl)methanesulfonamide 20V, Positive-QTOF	splash10-014i-2090000000-1eece92b3d864852eb0d	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(4-(4-Amino-2-ethyl-imidazo(4,5-c)quinolin-1-yl)butyl)methanesulfonamide 40V, Positive-QTOF	splash10-03di-5290000000-195ed1edf65073ecc124	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(4-(4-Amino-2-ethyl-imidazo(4,5-c)quinolin-1-yl)butyl)methanesulfonamide 10V, Negative-QTOF	splash10-03di-4019000000-237724182748573e7502	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(4-(4-Amino-2-ethyl-imidazo(4,5-c)quinolin-1-yl)butyl)methanesulfonamide 20V, Negative-QTOF	splash10-03fr-7191000000-dcdd54fd79e5a7c3915f	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(4-(4-Amino-2-ethyl-imidazo(4,5-c)quinolin-1-yl)butyl)methanesulfonamide 40V, Negative-QTOF	splash10-03fu-9440000000-ed2ad1ad3239b5115b00	2017-07-26	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

DB12476

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8484580

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 N-(4-(4-Amino-2-ethyl-imidazo(4,5-c)quinolin-1-yl)butyl)methanesulfonamide (HMDB0259491)

MOL for HMDB0259491 (N-(4-(4-Amino-2-ethyl-imidazo(4,5-c)quinolin-1-yl)butyl)methanesulfonamide)

3D MOL for HMDB0259491 (N-(4-(4-Amino-2-ethyl-imidazo(4,5-c)quinolin-1-yl)butyl)methanesulfonamide)

3D SDF for HMDB0259491 (N-(4-(4-Amino-2-ethyl-imidazo(4,5-c)quinolin-1-yl)butyl)methanesulfonamide)

3D-SDF for HMDB0259491 (N-(4-(4-Amino-2-ethyl-imidazo(4,5-c)quinolin-1-yl)butyl)methanesulfonamide)

PDB for HMDB0259491 (N-(4-(4-Amino-2-ethyl-imidazo(4,5-c)quinolin-1-yl)butyl)methanesulfonamide)

3D PDB for HMDB0259491 (N-(4-(4-Amino-2-ethyl-imidazo(4,5-c)quinolin-1-yl)butyl)methanesulfonamide)

SMILES for HMDB0259491 (N-(4-(4-Amino-2-ethyl-imidazo(4,5-c)quinolin-1-yl)butyl)methanesulfonamide)

INCHI for HMDB0259491 (N-(4-(4-Amino-2-ethyl-imidazo(4,5-c)quinolin-1-yl)butyl)methanesulfonamide)

Structure for HMDB0259491 (N-(4-(4-Amino-2-ethyl-imidazo(4,5-c)quinolin-1-yl)butyl)methanesulfonamide)

3D Structure for HMDB0259491 (N-(4-(4-Amino-2-ethyl-imidazo(4,5-c)quinolin-1-yl)butyl)methanesulfonamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra