Details of the Drug

General Information of Drug (ID: DMGESUH)

Drug Name

ETHIONINE

Synonyms

L-Ethionine; Ethionine; 13073-35-3; S-Ethyl-L-homocysteine; (S)-2-amino-4-(ethylthio)butanoic acid; L-S-Ethylhomocysteine; Homocysteine, S-ethyl-; L-Homocysteine, S-ethyl-; Ethionine (VAN); L-2-Amino-4-(ethylthio)butyric acid; UNII-WX1BN24WZT; (L)-Ethionine; (+)-ethionine; NSC 82393; CCRIS 289; C6H13NO2S; HSDB 5080; Butyric acid, 2-amino-4-(ethylthio)-, L-; EINECS 235-966-4; WX1BN24WZT; Butanoic acid, 2-amino-4-(ethylthio)-, (S)-; BRN 1722528; (+)-S-ethyl-L-homocysteine; CHEMBL203187; CHEBI:4886; Butyric acid, 2-amino-4-(ethylene)-

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

163.24

Logarithm of the Partition Coefficient (xlogp)

-1.5

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C6H13NO2S
IUPAC Name: (2S)-2-amino-4-ethylsulfanylbutanoic acid
Canonical SMILES: CCSCC[C@@H](C(=O)O)N
InChI: InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1
InChIKey: GGLZPLKKBSSKCX-YFKPBYRVSA-N

Cross-matching ID

PubChem CID: 25674
ChEBI ID: CHEBI:4886
CAS Number: 13073-35-3
TTD ID: D0LN2D

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Voltage-gated calcium channel alpha-2/delta-1 (CACNA2D1)	TTFK1JQ	CA2D1_HUMAN	Inhibitor	[1]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Methionine aminopeptidase 2 (METAP2)	OTNDI7YK	MAP2_HUMAN	Gene/Protein Processing	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Voltage-gated calcium channel alpha-2/delta-1 (CACNA2D1)	DTT	CACNA2D1	9.36E-01	-0.03	-0.13
Voltage-gated calcium channel alpha-2/delta-1 (CACNA2D1)	DTT	CACNA2D1	2.81E-05	-0.15	-0.68

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	Structure-activity relationships of alpha-amino acid ligands for the alpha2delta subunit of voltage-gated calcium channels. Bioorg Med Chem Lett. 2006 Mar 1;16(5):1138-41.
2	Physiologically relevant metal cofactor for methionine aminopeptidase-2 is manganese. Biochemistry. 2003 May 6;42(17):5035-42. doi: 10.1021/bi020670c.