Details of the Drug

General Information of Drug (ID: DMA7GTH)

• Drug Name: Threo-3,4-dichlororitalinol hydrochloride
• Synonyms: Threo-3,4-Dichlororitalinol HCl
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 274.18
  Logarithm of the Partition Coefficient (xlogp); 3
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C13H17Cl2NO
  IUPAC Name: (2R)-2-(3,4-dichlorophenyl)-2-[(2R)-piperidin-2-yl]ethanol
  Canonical SMILES: C1CCN[C@H](C1)[C@H](CO)C2=CC(=C(C=C2)Cl)Cl
  InChI: InChI=1S/C13H17Cl2NO/c14-11-5-4-9(7-12(11)15)10(8-17)13-3-1-2-6-16-13/h4-5,7,10,13,16-17H,1-3,6,8H2/t10-,13-/m1/s1
  InChIKey: VBLILHAGVIRWHD-ZWNOBZJWSA-N
• Cross-matching ID:
  PubChem CID: 16719669
  TTD ID: D0Q0MN

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]

Molecular Expression Atlas of This Drug

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 and pharmacology of site-specific cocaine abuse treatment agents: restricted rotation analogues of methylphenidate. J Med Chem. 2007 May 31;50(11):2718-31.