Details of the Drug

General Information of Drug (ID: DMF8I2W)

• Drug Name: (S)-2-amino-4-(benzylthio)butanoic acid
• Synonyms: S-Benzyl-L-homocysteine; S-benzylhomocysteine; CHEMBL380911; 7689-60-3; (S)-2-amino-4-(benzylthio)butanoic acid; SCHEMBL2829688; S-(Phenylmethyl)-L-homocysteine; 2-Amino-4-benzylthiobutyric Acid; KIPDMPPOTUGMPW-JTQLQIEISA-N; ZINC2035154; BDBM50179713; NSC 206263; NSC 164657; L-2-Amino-4-(benzylthio)butyric Acid

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 225.31
  Logarithm of the Partition Coefficient (xlogp); -0.9
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C11H15NO2S
  IUPAC Name: (2S)-2-amino-4-benzylsulfanylbutanoic acid
  Canonical SMILES: C1=CC=C(C=C1)CSCC[C@@H](C(=O)O)N
  InChI: InChI=1S/C11H15NO2S/c12-10(11(13)14)6-7-15-8-9-4-2-1-3-5-9/h1-5,10H,6-8,12H2,(H,13,14)/t10-/m0/s1
  InChIKey: KIPDMPPOTUGMPW-JTQLQIEISA-N
• Cross-matching ID:
  PubChem CID: 11736265
  TTD ID: D0W2EX

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]

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

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.