Details of the Drug

General Information of Drug (ID: DMQIEFB)

Drug Name
Debio 0827
Indication
Disease Entry ICD 11 Status REF
Chronic pain MG30 Phase 1 [1]
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 518.7
Logarithm of the Partition Coefficient (xlogp) 3.4
Rotatable Bond Count (rotbonds) 19
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C22H34N2O6S3
IUPAC Name
1-ethoxycarbonyloxyethyl 2-[[2-[[(2-amino-4-methylsulfanylbutyl)disulfanyl]methyl]-3-phenylpropanoyl]amino]acetate
Canonical SMILES
CCOC(=O)OC(C)OC(=O)CNC(=O)C(CC1=CC=CC=C1)CSSCC(CCSC)N
InChI
InChI=1S/C22H34N2O6S3/c1-4-28-22(27)30-16(2)29-20(25)13-24-21(26)18(12-17-8-6-5-7-9-17)14-32-33-15-19(23)10-11-31-3/h5-9,16,18-19H,4,10-15,23H2,1-3H3,(H,24,26)
InChIKey
BJCNUZJDFWFVBY-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
16123252
TTD ID
D02HUY

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Neutral endopeptidase (MME) TT5TKPM NEP_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Clinical pipeline report, company report or official report of Debiopharm (2011).