Details of the Drug

General Information of Drug (ID: DM3TRF7)

Drug Name
Brasofensine
Synonyms Brasofensine [INN]
Indication
Disease Entry ICD 11 Status REF
Parkinson disease 8A00.0 Phase 2 [1]
Affected Organisms
Humans and other mammals
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 327.2
Logarithm of the Partition Coefficient (xlogp) 4.1
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
ADMET Property
Half-life
The concentration or amount of drug in body reduced by one-half in 2 hours [2]
Chemical Identifiers
Formula
C16H20Cl2N2O
IUPAC Name
(E)-1-[(2R,3S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxymethanimine
Canonical SMILES
CN1C2CCC1[C@@H]([C@H](C2)C3=CC(=C(C=C3)Cl)Cl)/C=N/OC
InChI
InChI=1S/C16H20Cl2N2O/c1-20-11-4-6-16(20)13(9-19-21-2)12(8-11)10-3-5-14(17)15(18)7-10/h3,5,7,9,11-13,16H,4,6,8H2,1-2H3/b19-9+/t11?,12-,13-,16?/m1/s1
InChIKey
NRLIFEGHTNUYFL-MTKJPOGLSA-N
Cross-matching ID
PubChem CID
9554198
CAS Number
171655-91-7
UNII
1YP2S94RVH
DrugBank ID
DB04857
TTD ID
D05BXO

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Serotonin transporter (SERT) TT3ROYC SC6A4_HUMAN Modulator [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Parkinson disease
ICD Disease Classification 8A00.0
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Serotonin transporter (SERT) DTT SLC6A4 8.76E-01 7.18E-05 6.19E-04
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Brasofensine NeuroSearch. Curr Opin Investig Drugs. 2000 Dec;1(4):504-7.
2 Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 1352 Drug Compounds