Details of the Drug

General Information of Drug (ID: DMQW6B0)

Drug Name
SB-219825
Indication
Disease Entry ICD 11 Status REF
Pain MG30-MG3Z Terminated [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 409.6
Logarithm of the Partition Coefficient (xlogp) 4.1
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C25H35N3O2
IUPAC Name
(4aS,8aS)-N,N,6-triethyl-8a-(3-hydroxyphenyl)-3-methyl-4,4a,5,7,8,9-hexahydro-1H-pyrrolo[2,3-g]isoquinoline-2-carboxamide
Canonical SMILES
CCN1CC[C@@]2(CC3=C(C[C@@H]2C1)C(=C(N3)C(=O)N(CC)CC)C)C4=CC(=CC=C4)O
InChI
InChI=1S/C25H35N3O2/c1-5-27-12-11-25(18-9-8-10-20(29)13-18)15-22-21(14-19(25)16-27)17(4)23(26-22)24(30)28(6-2)7-3/h8-10,13,19,26,29H,5-7,11-12,14-16H2,1-4H3/t19-,25-/m1/s1
InChIKey
LCXJNOQXEGZLDX-KBMIEXCESA-N
Cross-matching ID
PubChem CID
101105102
TTD ID
D0Y0ZB

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Opioid receptor delta (OPRD1) TT27RFC OPRD_HUMAN Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Pain
ICD Disease Classification MG30-MG3Z
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Opioid receptor delta (OPRD1) DTT OPRD1 5.52E-01 0.03 0.23
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800008418)
2 Mutation W284L of the human delta opioid receptor reveals agonist specific receptor conformations for G protein activation. Life Sci. 2001 Apr 6;68(19-20):2233-42.