Details of the Drug

General Information of Drug (ID: DMIKUBY)

• Drug Name: Des-bromoaplysamine-1
• Synonyms: des-bromoaplysamine-1; CHEMBL204377; BDBM50177732; SY246342; MFCD30297079 (95%); 3-[4-[2-(Dimethylamino)ethyl]phenoxy-2,6-D2]-N,N-dimethyl-1-propanamine

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 250.38
  Logarithm of the Partition Coefficient (xlogp); 2.6
  Rotatable Bond Count (rotbonds); 8
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C15H26N2O
  IUPAC Name: 3-[4-[2-(dimethylamino)ethyl]phenoxy]-N,N-dimethylpropan-1-amine
  Canonical SMILES: CN(C)CCCOC1=CC=C(C=C1)CCN(C)C
  InChI: InChI=1S/C15H26N2O/c1-16(2)11-5-13-18-15-8-6-14(7-9-15)10-12-17(3)4/h6-9H,5,10-13H2,1-4H3
  InChIKey: DXZMBOOTLSIFGN-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 44407803
  TTD ID: D0FN7I

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Histamine H3 receptor (H3R)	TT9JNIC	HRH3_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
Histamine H3 receptor (H3R)	DTT	HRH3	3.62E-02	-0.09	-0.22

References

• [1] Aplysamine-1 and related analogs as histamine H3 receptor antagonists. Bioorg Med Chem Lett. 2006 Feb 15;16(4):897-900.