Details of the Drug

General Information of Drug (ID: DM6IH4F)

Drug Name
WIN-35065
Synonyms
UNII-AH3LC885W8; WIN 350650-2; AH3LC885W8; 50372-80-0; (1R-(exo,exo))-8-Methyl-3-phenyl-8-azabicyclo(3.2.1)octane-2-carboxylic acid methyl ester; 8-Azabicyclo(3.2.1)octane-2-carboxylic acid, 8-methyl-3-phenyl-, methyl ester, (1R-(exo,exo))-; CHEMBL494786; OMBOXYLBBHNWHL-YJNKXOJESA-N; SCHEMBL729026; AC1L56C5; CHEMBL390742; troparil, 1R-(exo,exo)-isomer; BDBM22396; ZINC5996016; BDBM50260903; AKOS027446315; 2beta-Carbomethoxy-3beta-phenyltropane; 2beta-carbomethoxy-3beta-phenyl trop
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): 0 Molecular Weight (mw) 259.339
Logarithm of the Partition Coefficient (xlogp) 2.6
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C16H21NO2
IUPAC Name
methyl (1R,2S,3S,5S)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate
Canonical SMILES
CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)C3=CC=CC=C3)C(=O)OC
InChI
InChI=1S/C16H21NO2/c1-17-12-8-9-14(17)15(16(18)19-2)13(10-12)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14+,15-/m0/s1
InChIKey
OMBOXYLBBHNWHL-YJNKXOJESA-N
Cross-matching ID
PubChem CID
170832
ChEBI ID
CHEMBL390742
CAS Number
50372-80-0
TTD ID
D02LQG
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Dopamine transporter (DAT) TTVBI8W SC6A3_HUMAN Inhibitor [1]
Serotonin transporter (SERT) TT3ROYC SC6A4_HUMAN Inhibitor [1]
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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
Dopamine transporter (DAT) DTT SLC6A3 1.08E-03 -3.08 -1.99
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 Synthesis, monoamine transporter binding, properties, and functional monoamine uptake activity of 3beta-[4-methylphenyl and 4-chlorophenyl]-2 beta-... J Med Chem. 2007 Jul 26;50(15):3686-95.