Details of the Drug

General Information of Drug (ID: DMD25I6)

• Drug Name: MERCK-544
• Synonyms: MERCK-544; 327093-42-5; CHEMBL256777; 3-ADAMANTAN-1-YL-6,7,8,9-TETRAHYDRO-5H-[1,2,4]TRIAZOLO[4.3-A]AZEPINE; Compound 544; 3-(Adamantan-1-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine; AC1MTUPG; Merck 544; Oprea1_175789; SCHEMBL5095978; DTXSID40394475; ZINC5494877; BDBM50239401; AKOS015969399; 3-(1-adamantyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine; MCULE-4943397141; SR-01000029295; SR-01000029295-1; Z55729757; 3-(adamantan-1-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine

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); 271.4
  Logarithm of the Partition Coefficient (xlogp); 3.4
  Rotatable Bond Count (rotbonds); 1
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C17H25N3
  IUPAC Name: 3-(1-adamantyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
  Canonical SMILES: C1CCC2=NN=C(N2CC1)C34CC5CC(C3)CC(C5)C4
  InChI: InChI=1S/C17H25N3/c1-2-4-15-18-19-16(20(15)5-3-1)17-9-12-6-13(10-17)8-14(7-12)11-17/h12-14H,1-11H2
  InChIKey: VFTQRHWULYJKCI-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 3630776
  CAS Number: 327093-42-5
  TTD ID: D00PSW

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Corticosteroid 11-beta-dehydrogenase 1 (HSD11B1)	TTN7BL9	DHI1_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
Corticosteroid 11-beta-dehydrogenase 1 (HSD11B1)	DTT	HSD11B1	2.03E-01	-0.01	-0.08

References

• [1] Azabicyclic sulfonamides as potent 11beta-HSD1 inhibitors. Bioorg Med Chem Lett. 2010 Mar 1;20(5):1551-4.