Details of the Drug

General Information of Drug (ID: DMSPJX9)

Drug Name
BEMESETRON
Synonyms
3-Tropanyl-3,5-dichlorobenzoate; MDL 72222; MDL-72222; C15H17Cl2NO2; CHEMBL376379; 40796-97-2; Tropyl 3,5-dichlorobenzoate; 8-Methyl-8-azabicyclo[3.2.1]oct-3-yl 3,5-dichlorobenzoate; Bemesetron [USAN:INN]; Bemesetronum [INN-Latin]; 3,5-Dichloro-benzoic acid 8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl ester; SR-01000075587; Tropanyl 3,5-dichlorobenzoate; 1alphaH,5alphaH-Tropan-3alpha-yl 3,5-dichlorobenzoate; endo-8-Methyl-8-azabicyclo(3.2.1)oct-3-yl 3,5-dichlorobenzoate; (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3,5-dichlorobenzo
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 314.2
Logarithm of the Partition Coefficient (xlogp) 4.2
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C15H17Cl2NO2
IUPAC Name
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3,5-dichlorobenzoate
Canonical SMILES
CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C3=CC(=CC(=C3)Cl)Cl
InChI
InChI=1S/C15H17Cl2NO2/c1-18-12-2-3-13(18)8-14(7-12)20-15(19)9-4-10(16)6-11(17)5-9/h4-6,12-14H,2-3,7-8H2,1H3/t12-,13+,14?
InChIKey
MNJNPLVXBISNSX-PBWFPOADSA-N
Cross-matching ID
PubChem CID
671690
ChEBI ID
CHEMBL1365455
CAS Number
40796-97-2
TTD ID
D0V3GT
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
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
5-HT 3A receptor (HTR3A) TTPC4TU 5HT3A_HUMAN Inhibitor [1]
5-HT 3B receptor (HTR3B) TTR6K75 5HT3B_HUMAN Inhibitor [1]
Adenosine A3 receptor (ADORA3) TTJFY5U AA3R_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
5-HT 3B receptor (HTR3B) DTT HTR3B 3.82E-01 0.04 0.1
5-HT 3A receptor (HTR3A) DTT HTR3A 6.60E-01 1.08E-02 0.04
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Zatosetron, a potent, selective, and long-acting 5HT3 receptor antagonist: synthesis and structure-activity relationships. J Med Chem. 1992 Jan 24;35(2):310-9.
2 2-n-Butyl-9-methyl-8-[1,2,3]triazol-2-yl-9H-purin-6-ylamine and analogues as A2A adenosine receptor antagonists. Design, synthesis, and pharmacolog... J Med Chem. 2005 Nov 3;48(22):6887-96.