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]
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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
CAS Number: 50372-80-0
TTD ID: D02LQG

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 Interaction Atlas (MIA)

MIA Detail

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
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)

MEA Detail

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.