Details of the Drug

General Information of Drug (ID: DM3Z6TI)

• Drug Name: S33005
• Synonyms: S33005; SCHEMBL945666; BDBM85805; PDSP2_000811; PDSP1_000824

Indication

Disease Entry	ICD 11	Status	REF
Depression	6A70-6A7Z	Investigative	[1]

• Therapeutic Class: Psychiatric
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 289.4
  Logarithm of the Partition Coefficient (xlogp); 2.2
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C18H27NO2
  IUPAC Name: 1-[7-[(dimethylamino)methyl]-4-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]cyclohexan-1-ol
  Canonical SMILES: CN(C)CC1(CC2=C1C=C(C=C2)OC)C3(CCCCC3)O
  InChI: InChI=1S/C18H27NO2/c1-19(2)13-17(18(20)9-5-4-6-10-18)12-14-7-8-15(21-3)11-16(14)17/h7-8,11,20H,4-6,9-10,12-13H2,1-3H3
  InChIKey: UBIQMAFTTDZGEX-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 9925999
  CAS Number: 242473-59-2
  TTD ID: D08MUX
• Drug-Molecule Activity Atlas (DMA)NEW: Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
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: Depression
• ICD Disease Classification: 6A70-6A7Z

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Serotonin transporter (SERT)	DTT	SLC6A4	8.76E-01	7.18E-05	6.19E-04

References

• [1] Serotonin reuptake inhibitors: the corner stone in treatment of depression for half a century--a medicinal chemistry survey. Curr Top Med Chem. 2006;6(17):1801-23.