Details of the Drug

General Information of Drug (ID: DM2QYXN)

• Drug Name: RTI-219
• Synonyms: RTI-219; CHEMBL227179; BDBM22398; WIN 35,065-2 Analogue, 4a; 2-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-5-phenyl-1,3-thiazole

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 395
  Logarithm of the Partition Coefficient (xlogp); 5.9
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C23H23ClN2S
  IUPAC Name: 2-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-5-phenyl-1,3-thiazole
  Canonical SMILES: CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)C3=CC=C(C=C3)Cl)C4=NC=C(S4)C5=CC=CC=C5
  InChI: InChI=1S/C23H23ClN2S/c1-26-18-11-12-20(26)22(19(13-18)15-7-9-17(24)10-8-15)23-25-14-21(27-23)16-5-3-2-4-6-16/h2-10,14,18-20,22H,11-13H2,1H3/t18-,19+,20+,22-/m0/s1
  InChIKey: WEUZYHQNGQDGAB-HIUFNZKISA-N
• Cross-matching ID:
  PubChem CID: 10524711
  TTD ID: D0Z4UF

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]
Norepinephrine transporter (NET)	TTAWNKZ	SC6A2_HUMAN	Inhibitor	[1]
Serotonin transporter (SERT)	TT3ROYC	SC6A4_HUMAN	Inhibitor	[1]

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

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.