Details of the Drug

General Information of Drug (ID: DMHWCFJ)

Drug Name
SEMIPLENAMIDE B
Synonyms Semiplenamide B; CHEMBL465162
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): 2 Molecular Weight (mw) 407.6
Logarithm of the Partition Coefficient (xlogp) 8.3
Rotatable Bond Count (rotbonds) 20
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C25H45NO3
IUPAC Name
2-[[(2E,6E)-2-methylicosa-2,6-dienoyl]amino]ethyl acetate
Canonical SMILES
CCCCCCCCCCCCC/C=C/CC/C=C(\\C)/C(=O)NCCOC(=O)C
InChI
InChI=1S/C25H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(2)25(28)26-21-22-29-24(3)27/h16-17,20H,4-15,18-19,21-22H2,1-3H3,(H,26,28)/b17-16+,23-20+
InChIKey
QXKJTHBWYQHGEY-UEAIFQQQSA-N
Cross-matching ID
PubChem CID
10454085
TTD ID
D03LVT

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cannabinoid receptor 1 (CB1) TT6OEDT CNR1_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
Cannabinoid receptor 1 (CB1) DTT CNR1 5.59E-02 -0.22 -0.45
Cannabinoid receptor 1 (CB1) DTT CNR1 7.68E-01 -0.06 -0.46
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Semiplenamides A-G, fatty acid amides from a Papua New Guinea collection of the marine cyanobacterium Lyngbya semiplena. J Nat Prod. 2003 Oct;66(10):1364-8.