Details of the Drug

General Information of Drug (ID: DMLPAD8)

Drug Name
S,S-(2-Hydroxyethyl)Thiocysteine
Synonyms AC1OAH3S
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 197.3
Logarithm of the Partition Coefficient (xlogp) -3.4
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C5H11NO3S2
IUPAC Name
(2R)-2-amino-3-(2-hydroxyethyldisulfanyl)propanoic acid
Canonical SMILES
C(CSSC[C@@H](C(=O)O)N)O
InChI
InChI=1S/C5H11NO3S2/c6-4(5(8)9)3-11-10-2-1-7/h4,7H,1-3,6H2,(H,8,9)/t4-/m0/s1
InChIKey
YPUBRSXDQSFQBA-BYPYZUCNSA-N
Cross-matching ID
PubChem CID
170018
ChEBI ID
CHEBI:74104
CAS Number
38254-63-6
DrugBank ID
DB04530
TTD ID
D0P7JE

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Candida Thymidylate synthase (Candi TMP1) TTU6BFZ TYSY_CANAL Inhibitor [1]
Delta-aminolevulinic acid dehydratase (ALAD) TTJHKYD HEM2_HUMAN Inhibitor [1]
Maspin (SERPINB5) TT1KW50 SPB5_HUMAN Inhibitor [1]
Mycobacterium DTDP-dehydrorhamnose epimerase rmlC (MycB rmlC) TTKGY3F RMLC_MYCTU Inhibitor [1]
Phosphodiesterase 1 (PDE1) TTHQENC NOUNIPROTAC Inhibitor [1]
Phosphodiesterase 4B (PDE4B) TTVIAT9 PDE4B_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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
Phosphodiesterase 4B (PDE4B) DTT PDE4B 2.75E-01 -0.13 -0.3
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.