Details of the Drug

General Information of Drug (ID: DM96XYI)

• Drug Name: (S)-2-Amino-4-methyl-pentane-1-thiol
• Synonyms: CHEMBL448735; 88264-65-7; Leucinthiol; 2-Amino-4-methyl-pentane-1-thiol; L-LEUCINETHIOL; (S)-2-Amino-4-methyl-pentane-1-thiol; AC1L3ELJ; 1-Pentanethiol, 2-amino-4-methyl-, (2S)-; SCHEMBL2002339; GXEDNWSUKCJLLB-LURJTMIESA-N; ZINC403014; BDBM50078133; AKOS006342069; (S)-2-Amino-4-methyl-1-pentanethiol; (S)-2-Amino-4-methylpentane-1-thiol; (2S)-2-amino-4-methylpentane-1-thiol; 1-Pentanethiol, 2-amino-4-methyl-, (S)-; L-Leucinethiol, oxidized dihydrochloride, leucine aminopeptidase inhibitor

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); 133.26
  Logarithm of the Partition Coefficient (xlogp); 1.3
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C6H15NS
  IUPAC Name: (2S)-2-amino-4-methylpentane-1-thiol
  Canonical SMILES: CC(C)C[C@@H](CS)N
  InChI: InChI=1S/C6H15NS/c1-5(2)3-6(7)4-8/h5-6,8H,3-4,7H2,1-2H3/t6-/m0/s1
  InChIKey: GXEDNWSUKCJLLB-LURJTMIESA-N
• Cross-matching ID:
  PubChem CID: 139311
  CAS Number: 88264-65-7
  TTD ID: D0Q0EY

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Aminopeptidase N (ANPEP)	TTPHMWB	AMPN_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
Aminopeptidase N (ANPEP)	DTT	ANPEP	8.84E-07	-0.3	-0.71

References

• [1] Design of the first highly potent and selective aminopeptidase N (EC 3.4.11.2) inhibitor. Bioorg Med Chem Lett. 1999 Jun 7;9(11):1511-6.