Details of the Drug

General Information of Drug (ID: DM0PQH1)

Drug Name
5'-S-ethyl-5'-thioadenosine
Synonyms
5'-S-ethyl-5'-thioadenosine; S-adenosylethane; 5'-ethylthioadenosine; CHEBI:74046; SCHEMBL998091; CHEMBL195660; 5'-Deoxy-5'-(ethylthio)adenosine; DB07052; (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[(ethylsulfanyl)methyl]oxolane-3,4-diol
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): 0 Molecular Weight (mw) 311.36
Logarithm of the Partition Coefficient (xlogp) 0.1
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C12H17N5O3S
IUPAC Name
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(ethylsulfanylmethyl)oxolane-3,4-diol
Canonical SMILES
CCSC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O
InChI
InChI=1S/C12H17N5O3S/c1-2-21-3-6-8(18)9(19)12(20-6)17-5-16-7-10(13)14-4-15-11(7)17/h4-6,8-9,12,18-19H,2-3H2,1H3,(H2,13,14,15)/t6-,8-,9-,12-/m1/s1
InChIKey
HMXHURAGFHWODC-WOUKDFQISA-N
Cross-matching ID
PubChem CID
10041129
ChEBI ID
CHEMBL74046
DrugBank ID
DB07052
TTD ID
D0LM6A
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Adenosylhomocysteinase (AHCY) TTE2KUJ SAHH_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.