Details of the Drug

General Information of Drug (ID: DM9H3LI)

• Drug Name: PMID29334795-Compound-61
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 411.6
  Logarithm of the Partition Coefficient (xlogp); 3.2
  Rotatable Bond Count (rotbonds); 7
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C25H34FN3O
  IUPAC Name: 3-[1-(4-fluorophenyl)-5-[(4-methylpiperazin-1-yl)methyl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
  Canonical SMILES: CN1CCN(CC1)CC2=CC3=C(C=C2)C(OC3)(CCCN(C)C)C4=CC=C(C=C4)F
  InChI: InChI=1S/C25H34FN3O/c1-27(2)12-4-11-25(22-6-8-23(26)9-7-22)24-10-5-20(17-21(24)19-30-25)18-29-15-13-28(3)14-16-29/h5-10,17H,4,11-16,18-19H2,1-3H3
  InChIKey: SJDALWQXTPZZQB-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 122460116
  TTD ID: D0FA3G

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Histamine H1 receptor (H1R)	TTTIBOJ	HRH1_HUMAN	Not Available	[1]
Histamine H3 receptor (H3R)	TT9JNIC	HRH3_HUMAN	Not Available	[1]
Serotonin transporter (SERT)	TT3ROYC	SC6A4_HUMAN	Not Available	[1]

Molecular Expression Atlas of This Drug

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Histamine H3 receptor (H3R)	DTT	HRH3	2.63E-01	0.06	0.23
Histamine H3 receptor (H3R)	DTT	HRH3	6.11E-01	-0.08	-0.69
Serotonin transporter (SERT)	DTT	SLC6A4	7.90E-01	0.04	0.14
Serotonin transporter (SERT)	DTT	SLC6A4	4.98E-01	0.04	0.7

References

• [1] Progress in the development of histamine H3 receptor antagonists/inverse agonists: a patent review (2013-2017).Expert Opin Ther Pat. 2018 Mar;28(3):175-196.