Details of the Drug

General Information of Drug (ID: DMJX1G9)

Drug Name
ANIBAMINE
Synonyms anibamine TFA
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 424.7
Logarithm of the Partition Coefficient (xlogp) 11.5
Rotatable Bond Count (rotbonds) 16
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 0
Chemical Identifiers
Formula
C30H50N+
IUPAC Name
6,8-bis[(Z)-dec-1-enyl]-5,7-dimethyl-2,3-dihydro-1H-indolizin-4-ium
Canonical SMILES
CCCCCCCC/C=C\\C1=C(C(=C2CCC[N+]2=C1C)/C=C\\CCCCCCCC)C
InChI
InChI=1S/C30H50N/c1-5-7-9-11-13-15-17-19-22-28-26(3)29(30-24-21-25-31(30)27(28)4)23-20-18-16-14-12-10-8-6-2/h19-20,22-23H,5-18,21,24-25H2,1-4H3/q+1/b22-19-,23-20-
InChIKey
LOTZSYKJMYSNJV-IKJQKJQYSA-N
Cross-matching ID
PubChem CID
6479877
TTD ID
D01LRC

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
C-C chemokine receptor type 5 (CCR5) TT2CEJG CCR5_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
C-C chemokine receptor type 5 (CCR5) DTT CCR5 9.30E-01 -0.08 -0.11
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Isolation and structure of antagonists of chemokine receptor (CCR5). J Nat Prod. 2004 Jun;67(6):1036-8.