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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:13:05 UTC

Update Date

2021-09-26 23:07:50 UTC

HMDB ID

HMDB0254072

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Lexipafant

Description

Lexipafant belongs to the class of organic compounds known as leucine and derivatives. Leucine and derivatives are compounds containing leucine or a derivative thereof resulting from reaction of leucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review a significant number of articles have been published on Lexipafant. This compound has been identified in human blood as reported by (PMID: 31557052 ). Lexipafant is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Lexipafant 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

  Mrv1652309112115132D          

 32 34  0  0  0  0            999 V2000
   -7.7033    0.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1513    0.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3443    0.5571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7923    1.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0472    1.9548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9853    0.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7304    0.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2824   -0.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0275   -1.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0894   -0.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4333    1.6118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6882    2.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6263    1.4402    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7979    0.6333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4548    2.2472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194    1.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673    1.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7575    0.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5644    0.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    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  2  0  0  0  0
  4  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
  8 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 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
 16 17  2  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  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 24 32  1  0  0  0  0
M  END

HMDB0254072
     RDKit          3D
Lexipafant
 62 64  0  0  0  0  0  0  0  0999 V2000
   -6.6767    1.2399   -0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7885    2.1338    0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5235    1.6290    0.6874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5752    1.2889   -0.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9196    1.4526   -1.4754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2442    0.7727    0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8815   -0.4533   -0.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7536   -1.6558   -0.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0800   -2.7512   -1.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1305   -1.5080   -1.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1848    0.6966    1.5531 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0559   -0.1072    2.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1129    1.7148    2.3372 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.4909    3.1687    2.1828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2026    1.4344    3.8324 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5720    1.4578    1.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1530    2.0801    0.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4936    1.8706    0.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2940    1.0379    1.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7021    0.8005    0.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9231   -0.3464    0.0910 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1575   -1.6145    0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2472   -2.1190    1.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3028   -2.3675   -0.6364 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1637   -1.5941   -1.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2238   -1.8851   -3.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508   -0.9342   -3.9875 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8143    0.3261   -3.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7482    0.6495   -2.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9231   -0.3129   -1.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7192    0.4118    2.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3806    0.6224    2.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1735    0.8941   -1.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6274    1.7775   -0.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9547    0.3703    0.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6767    3.1332   -0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2624    2.3313    1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4967    1.5703   -0.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9075   -0.2003   -1.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8024   -0.7461   -0.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7913   -2.1105    0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7871   -3.5675   -1.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1878   -3.0710   -0.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7311   -2.2512   -2.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8237   -0.9152   -0.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0812   -1.1772   -2.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6268   -2.5277   -1.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9530   -0.3779    1.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4547    0.4603    3.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6276   -1.0556    2.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5482    2.7360    0.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9252    2.3703   -0.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3149    0.7017    1.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1626    1.6822    0.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5926   -1.3706    2.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2817   -2.5975    2.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0031   -2.9562    1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4139   -2.8928   -3.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6708    1.1150   -4.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5599    1.6610   -1.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3267   -0.2586    2.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9175    0.1333    3.5093 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  6 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 19 31  1  0
 31 32  2  0
 32 16  1  0
 30 21  1  0
 30 25  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 10 47  1  0
 12 48  1  0
 12 49  1  0
 12 50  1  0
 17 51  1  0
 18 52  1  0
 20 53  1  0
 20 54  1  0
 23 55  1  0
 23 56  1  0
 23 57  1  0
 26 58  1  0
 28 59  1  0
 29 60  1  0
 31 61  1  0
 32 62  1  0
M  END

  Mrv1652309112115132D          

 32 34  0  0  0  0            999 V2000
   -7.7033    0.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1513    0.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3443    0.5571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7923    1.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0472    1.9548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9853    0.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7304    0.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2824   -0.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0275   -1.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0894   -0.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4333    1.6118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6882    2.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6263    1.4402    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7979    0.6333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4548    2.2472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194    1.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673    1.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7575    0.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5644    0.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    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  2  0  0  0  0
  4  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
  8 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 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
 16 17  2  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  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 24 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254072

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)C(CC(C)C)N(C)S(=O)(=O)C1=CC=C(CN2C(C)=NC3=C2C=CN=C3)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H30N4O4S/c1-6-31-23(28)22(13-16(2)3)26(5)32(29,30)19-9-7-18(8-10-19)15-27-17(4)25-20-14-24-12-11-21(20)27/h7-12,14,16,22H,6,13,15H2,1-5H3

> <INCHI_KEY>
AQRXDPFOYJSPMP-UHFFFAOYSA-N

> <FORMULA>
C23H30N4O4S

> <MOLECULAR_WEIGHT>
458.58

> <EXACT_MASS>
458.198776636

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
49.04418235309234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 4-methyl-2-[N-methyl4-({2-methyl-1H-imidazo[4,5-c]pyridin-1-yl}methyl)benzenesulfonamido]pentanoate

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
2.9699881043333343

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.523209019680545

> <JCHEM_POLAR_SURFACE_AREA>
94.39

> <JCHEM_REFRACTIVITY>
122.48270000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 4-methyl-2-[N-methyl4-({2-methylimidazo[4,5-c]pyridin-1-yl}methyl)benzenesulfonamido]pentanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254072
     RDKit          3D
Lexipafant
 62 64  0  0  0  0  0  0  0  0999 V2000
   -6.6767    1.2399   -0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7885    2.1338    0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5235    1.6290    0.6874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5752    1.2889   -0.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9196    1.4526   -1.4754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2442    0.7727    0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8815   -0.4533   -0.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7536   -1.6558   -0.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0800   -2.7512   -1.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1305   -1.5080   -1.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1848    0.6966    1.5531 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0559   -0.1072    2.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1129    1.7148    2.3372 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.4909    3.1687    2.1828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2026    1.4344    3.8324 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5720    1.4578    1.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1530    2.0801    0.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4936    1.8706    0.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2940    1.0379    1.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7021    0.8005    0.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9231   -0.3464    0.0910 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1575   -1.6145    0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2472   -2.1190    1.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3028   -2.3675   -0.6364 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1637   -1.5941   -1.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2238   -1.8851   -3.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508   -0.9342   -3.9875 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8143    0.3261   -3.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7482    0.6495   -2.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9231   -0.3129   -1.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7192    0.4118    2.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3806    0.6224    2.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1735    0.8941   -1.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6274    1.7775   -0.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9547    0.3703    0.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6767    3.1332   -0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2624    2.3313    1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4967    1.5703   -0.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9075   -0.2003   -1.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8024   -0.7461   -0.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7913   -2.1105    0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7871   -3.5675   -1.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1878   -3.0710   -0.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7311   -2.2512   -2.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8237   -0.9152   -0.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0812   -1.1772   -2.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6268   -2.5277   -1.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9530   -0.3779    1.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4547    0.4603    3.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6276   -1.0556    2.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5482    2.7360    0.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9252    2.3703   -0.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3149    0.7017    1.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1626    1.6822    0.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5926   -1.3706    2.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2817   -2.5975    2.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0031   -2.9562    1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4139   -2.8928   -3.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6708    1.1150   -4.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5599    1.6610   -1.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3267   -0.2586    2.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9175    0.1333    3.5093 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  6 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 19 31  1  0
 31 32  2  0
 32 16  1  0
 30 21  1  0
 30 25  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 10 47  1  0
 12 48  1  0
 12 49  1  0
 12 50  1  0
 17 51  1  0
 18 52  1  0
 20 53  1  0
 20 54  1  0
 23 55  1  0
 23 56  1  0
 23 57  1  0
 26 58  1  0
 28 59  1  0
 29 60  1  0
 31 61  1  0
 32 62  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     -14.380   0.216   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -13.349   1.360   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0     -11.843   1.040   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0     -10.812   2.184   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0     -11.288   3.649   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -9.306   1.864   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.830   0.400   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.861  -0.745   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.385  -2.210   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -11.367  -0.425   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -8.276   3.009   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -8.751   4.473   0.000  0.00  0.00           C+0
HETATM   13  S   UNK     0      -6.769   2.688   0.000  0.00  0.00           S+0
HETATM   14  O   UNK     0      -7.089   1.182   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -6.449   4.195   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -5.263   2.368   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.232   3.513   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.726   3.192   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.250   1.728   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.281   0.583   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.787   0.904   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       3.864  -2.073   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.713  -1.303   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    6   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   19   23                                                       
CONECT   23   22   24   27                                                  
CONECT   24   23   25   32                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   23   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   26                                                       
CONECT   32   24                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

COMPND    HMDB0254072
HETATM    1  C1  UNL     1      -6.677   1.240  -0.364  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.788   2.134   0.449  1.00  0.00           C  
HETATM    3  O1  UNL     1      -4.523   1.629   0.687  1.00  0.00           O  
HETATM    4  C3  UNL     1      -3.575   1.289  -0.260  1.00  0.00           C  
HETATM    5  O2  UNL     1      -3.920   1.453  -1.475  1.00  0.00           O  
HETATM    6  C4  UNL     1      -2.244   0.773   0.141  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.882  -0.453  -0.592  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.754  -1.656  -0.450  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.080  -2.751  -1.325  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.131  -1.508  -1.072  1.00  0.00           C  
HETATM   11  N1  UNL     1      -2.185   0.697   1.553  1.00  0.00           N  
HETATM   12  C9  UNL     1      -3.056  -0.107   2.274  1.00  0.00           C  
HETATM   13  S1  UNL     1      -1.113   1.715   2.337  1.00  0.00           S  
HETATM   14  O3  UNL     1      -1.491   3.169   2.183  1.00  0.00           O  
HETATM   15  O4  UNL     1      -1.203   1.434   3.832  1.00  0.00           O  
HETATM   16  C10 UNL     1       0.572   1.458   1.911  1.00  0.00           C  
HETATM   17  C11 UNL     1       1.153   2.080   0.827  1.00  0.00           C  
HETATM   18  C12 UNL     1       2.494   1.871   0.505  1.00  0.00           C  
HETATM   19  C13 UNL     1       3.294   1.038   1.249  1.00  0.00           C  
HETATM   20  C14 UNL     1       4.702   0.800   0.923  1.00  0.00           C  
HETATM   21  N2  UNL     1       4.923  -0.346   0.091  1.00  0.00           N  
HETATM   22  C15 UNL     1       5.158  -1.614   0.467  1.00  0.00           C  
HETATM   23  C16 UNL     1       5.247  -2.119   1.842  1.00  0.00           C  
HETATM   24  N3  UNL     1       5.303  -2.367  -0.636  1.00  0.00           N  
HETATM   25  C17 UNL     1       5.164  -1.594  -1.703  1.00  0.00           C  
HETATM   26  C18 UNL     1       5.224  -1.885  -3.049  1.00  0.00           C  
HETATM   27  N4  UNL     1       5.051  -0.934  -3.987  1.00  0.00           N  
HETATM   28  C19 UNL     1       4.814   0.326  -3.584  1.00  0.00           C  
HETATM   29  C20 UNL     1       4.748   0.649  -2.235  1.00  0.00           C  
HETATM   30  C21 UNL     1       4.923  -0.313  -1.250  1.00  0.00           C  
HETATM   31  C22 UNL     1       2.719   0.412   2.335  1.00  0.00           C  
HETATM   32  C23 UNL     1       1.381   0.622   2.655  1.00  0.00           C  
HETATM   33  H1  UNL     1      -6.174   0.894  -1.274  1.00  0.00           H  
HETATM   34  H2  UNL     1      -7.627   1.778  -0.592  1.00  0.00           H  
HETATM   35  H3  UNL     1      -6.955   0.370   0.268  1.00  0.00           H  
HETATM   36  H4  UNL     1      -5.677   3.133  -0.023  1.00  0.00           H  
HETATM   37  H5  UNL     1      -6.262   2.331   1.444  1.00  0.00           H  
HETATM   38  H6  UNL     1      -1.497   1.570  -0.238  1.00  0.00           H  
HETATM   39  H7  UNL     1      -1.907  -0.200  -1.703  1.00  0.00           H  
HETATM   40  H8  UNL     1      -0.802  -0.746  -0.450  1.00  0.00           H  
HETATM   41  H9  UNL     1      -2.791  -2.110   0.544  1.00  0.00           H  
HETATM   42  H10 UNL     1      -2.787  -3.568  -1.500  1.00  0.00           H  
HETATM   43  H11 UNL     1      -1.188  -3.071  -0.751  1.00  0.00           H  
HETATM   44  H12 UNL     1      -1.731  -2.251  -2.237  1.00  0.00           H  
HETATM   45  H13 UNL     1      -4.824  -0.915  -0.454  1.00  0.00           H  
HETATM   46  H14 UNL     1      -4.081  -1.177  -2.118  1.00  0.00           H  
HETATM   47  H15 UNL     1      -4.627  -2.528  -1.130  1.00  0.00           H  
HETATM   48  H16 UNL     1      -3.953  -0.378   1.687  1.00  0.00           H  
HETATM   49  H17 UNL     1      -3.455   0.460   3.150  1.00  0.00           H  
HETATM   50  H18 UNL     1      -2.628  -1.056   2.675  1.00  0.00           H  
HETATM   51  H19 UNL     1       0.548   2.736   0.228  1.00  0.00           H  
HETATM   52  H20 UNL     1       2.925   2.370  -0.349  1.00  0.00           H  
HETATM   53  H21 UNL     1       5.315   0.702   1.868  1.00  0.00           H  
HETATM   54  H22 UNL     1       5.163   1.682   0.404  1.00  0.00           H  
HETATM   55  H23 UNL     1       5.593  -1.371   2.578  1.00  0.00           H  
HETATM   56  H24 UNL     1       4.282  -2.597   2.153  1.00  0.00           H  
HETATM   57  H25 UNL     1       6.003  -2.956   1.890  1.00  0.00           H  
HETATM   58  H26 UNL     1       5.414  -2.893  -3.423  1.00  0.00           H  
HETATM   59  H27 UNL     1       4.671   1.115  -4.293  1.00  0.00           H  
HETATM   60  H28 UNL     1       4.560   1.661  -1.946  1.00  0.00           H  
HETATM   61  H29 UNL     1       3.327  -0.259   2.952  1.00  0.00           H  
HETATM   62  H30 UNL     1       0.918   0.133   3.509  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3   36   37
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7   11   38
CONECT    7    8   39   40
CONECT    8    9   10   41
CONECT    9   42   43   44
CONECT   10   45   46   47
CONECT   11   12   13
CONECT   12   48   49   50
CONECT   13   14   14   15   15
CONECT   13   16
CONECT   16   17   17   32
CONECT   17   18   51
CONECT   18   19   19   52
CONECT   19   20   31
CONECT   20   21   53   54
CONECT   21   22   30
CONECT   22   23   24   24
CONECT   23   55   56   57
CONECT   24   25
CONECT   25   26   26   30
CONECT   26   27   58
CONECT   27   28   28
CONECT   28   29   59
CONECT   29   30   30   60
CONECT   31   32   32   61
CONECT   32   62
END

HMDB0254072
     RDKit          3D
Lexipafant
 62 64  0  0  0  0  0  0  0  0999 V2000
   -6.6767    1.2399   -0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7885    2.1338    0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-Methyl-N-(4-((2-methyl-1H-imidazo(4,5-c)pyridin-1-yl)methyl)phenyl)sulfonyl-L-leucine ethyl ester	HMDB

Chemical Formula

C₂₃H₃₀N₄O₄S

Average Molecular Weight

458.58

Monoisotopic Molecular Weight

458.198776636

IUPAC Name

ethyl 4-methyl-2-[N-methyl4-({2-methyl-1H-imidazo[4,5-c]pyridin-1-yl}methyl)benzenesulfonamido]pentanoate

Traditional Name

ethyl 4-methyl-2-[N-methyl4-({2-methylimidazo[4,5-c]pyridin-1-yl}methyl)benzenesulfonamido]pentanoate

CAS Registry Number

Not Available

SMILES

CCOC(=O)C(CC(C)C)N(C)S(=O)(=O)C1=CC=C(CN2C(C)=NC3=C2C=CN=C3)C=C1

InChI Identifier

InChI=1S/C23H30N4O4S/c1-6-31-23(28)22(13-16(2)3)26(5)32(29,30)19-9-7-18(8-10-19)15-27-17(4)25-20-14-24-12-11-21(20)27/h7-12,14,16,22H,6,13,15H2,1-5H3

InChI Key

AQRXDPFOYJSPMP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as leucine and derivatives. Leucine and derivatives are compounds containing leucine or a derivative thereof resulting from reaction of leucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Leucine and derivatives

Alternative Parents

Substituents

Leucine or derivatives
Alpha-amino acid ester
Benzenesulfonamide
Benzenesulfonyl group
Imidazopyridine
Imidazo-[4,5-c]pyridine
Fatty acid ester
Monocyclic benzene moiety
N-substituted imidazole
Pyridine
Fatty acyl
Organosulfonic acid amide
Benzenoid
Azole
Imidazole
Heteroaromatic compound
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Aminosulfonyl compound
Carboxylic acid ester
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organosulfur compound
Organic oxygen compound
Organopnictogen compound
Carbonyl group
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	ALOGPS
logP	2.97	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Basic)	5.52	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	94.39 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	122.48 m³·mol⁻¹	ChemAxon
Polarizability	49.04 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]+	208.545	30932474
DeepCCS	[M-H]-	206.187	30932474
DeepCCS	[M-2H]-	239.071	30932474
DeepCCS	[M+Na]+	214.806	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lexipafant	CCOC(=O)C(CC(C)C)N(C)S(=O)(=O)C1=CC=C(CN2C(C)=NC3=C2C=CN=C3)C=C1	4884.1	Standard polar	33892256
Lexipafant	CCOC(=O)C(CC(C)C)N(C)S(=O)(=O)C1=CC=C(CN2C(C)=NC3=C2C=CN=C3)C=C1	3228.0	Standard non polar	33892256
Lexipafant	CCOC(=O)C(CC(C)C)N(C)S(=O)(=O)C1=CC=C(CN2C(C)=NC3=C2C=CN=C3)C=C1	3489.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Lexipafant GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-1009000000-90a9ab6c3f67a13f6ed2	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lexipafant 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 - Lexipafant 10V, Positive-QTOF	splash10-0a4r-0271900000-c7968c89184bff915af6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lexipafant 20V, Positive-QTOF	splash10-0fri-3659300000-3cf458fa42e7bafee866	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lexipafant 40V, Positive-QTOF	splash10-00sr-4984000000-234f5c09eaeedf4657d5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lexipafant 10V, Negative-QTOF	splash10-0a4l-0060900000-dbf024b080f34a84eb45	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lexipafant 20V, Negative-QTOF	splash10-0670-1139400000-ce61f81b5d6c34395a1e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lexipafant 40V, Negative-QTOF	splash10-00dr-1392200000-d99ed826f5e4cc7fec44	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

54843

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

60856

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 Lexipafant (HMDB0254072)

MOL for HMDB0254072 (Lexipafant)

3D MOL for HMDB0254072 (Lexipafant)

3D SDF for HMDB0254072 (Lexipafant)

3D-SDF for HMDB0254072 (Lexipafant)

PDB for HMDB0254072 (Lexipafant)

3D PDB for HMDB0254072 (Lexipafant)

SMILES for HMDB0254072 (Lexipafant)

INCHI for HMDB0254072 (Lexipafant)

Structure for HMDB0254072 (Lexipafant)

3D Structure for HMDB0254072 (Lexipafant)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra