Details of the Drug

General Information of Drug (ID: DMY8D5O)

• Drug Name: RTI-336
• Synonyms: CHEMBL432878; RTI-336; 3-(4-Chloro-phenyl)-8-methyl-2-(3-p-tolyl-isoxazol-5-yl)-8-aza-bicyclo[3.2.1]octane

Indication

Disease Entry	ICD 11	Status	REF
Cocaine addiction	6C45.2	Phase 1	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight; 429.4
  Logarithm of the Partition Coefficient; Not Available
  Rotatable Bond Count; 3
  Hydrogen Bond Donor Count; 1
  Hydrogen Bond Acceptor Count; 3
• Chemical Identifiers:
  Formula: C24H26Cl2N2O
  IUPAC Name: 5-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(4-methylphenyl)-1,2-oxazole;hydrochloride
  Canonical SMILES: CC1=CC=C(C=C1)C2=NOC(=C2)[C@@H]3[C@H]4CC[C@H](N4C)C[C@@H]3C5=CC=C(C=C5)Cl.Cl
  InChI: InChI=1S/C24H25ClN2O.ClH/c1-15-3-5-17(6-4-15)21-14-23(28-26-21)24-20(16-7-9-18(25)10-8-16)13-19-11-12-22(24)27(19)2;/h3-10,14,19-20,22,24H,11-13H2,1-2H3;1H/t19-,20+,22+,24-;/m0./s1
  InChIKey: IZMZEMAKFSYLMD-SXBQIKTFSA-N
• Cross-matching ID:
  PubChem CID: 11524766
  CAS Number: 204069-50-1
  TTD ID: D04KWY

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Dopamine transporter (DAT)	TTVBI8W	SC6A3_HUMAN	Modulator	[2]

Molecular Expression Atlas of This Drug

• The Studied Disease: Cocaine addiction
• ICD Disease Classification: 6C45.2

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Dopamine transporter (DAT)	DTT	SLC6A3	1.08E-03	-3.08	-1.99

References

• [1] Emerging pharmacological strategies in the fight against cocaine addiction. Expert Opin Emerg Drugs. 2006 Mar;11(1):91-8.
• [2] Development of the dopamine transporter selective RTI-336 as a pharmacotherapy for cocaine abuse.AAPS J.2006 Mar 24;8(1):E196-203.