Details of the Drug

General Information of Drug (ID: DM79KEX)

• Drug Name: Triazolo-benzodiazepine derivative 1
• Synonyms: PMID29334795-Compound-26
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 433.6
  Logarithm of the Partition Coefficient (xlogp); 4.8
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C26H31N3OS
  IUPAC Name: 1-methyl-2-[4-(3-piperidin-1-ylpropoxy)phenyl]-5,10-dihydro-[1,3]thiazolo[3,2-b][2,4]benzodiazepine
  Canonical SMILES: CC1=C(SC2=NCC3=CC=CC=C3CN12)C4=CC=C(C=C4)OCCCN5CCCCC5
  InChI: InChI=1S/C26H31N3OS/c1-20-25(31-26-27-18-22-8-3-4-9-23(22)19-29(20)26)21-10-12-24(13-11-21)30-17-7-16-28-14-5-2-6-15-28/h3-4,8-13H,2,5-7,14-19H2,1H3
  InChIKey: RUTOALHMLUQLAH-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 71254559
  TTD ID: D0F7UB

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	Ligand	[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

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.