Details of the Drug

General Information of Drug (ID: DMHTPSF)

• Drug Name: PNU-22394
• Synonyms: PNU-22394; CHEMBL6557; 6-methyl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole; 6-Methyl-1,2,3,4,5,6-hexahydro-azepino[4,5-b]indole; AC1L1DHJ; SCHEMBL5364550; CHEBI:92297; ZINC2018607; BDBM50130095; BRD-K16551401-003-02-6; BRD-K16551401-003-01-8; 6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole

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); 200.28
  Logarithm of the Partition Coefficient (xlogp); 1.9
  Rotatable Bond Count (rotbonds); 0
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 1
• Chemical Identifiers:
  Formula: C13H16N2
  IUPAC Name: 6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole
  Canonical SMILES: CN1C2=C(CCNCC2)C3=CC=CC=C31
  InChI: InChI=1S/C13H16N2/c1-15-12-5-3-2-4-10(12)11-6-8-14-9-7-13(11)15/h2-5,14H,6-9H2,1H3
  InChIKey: ZBXDOQWPGBISAR-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 27559
  ChEBI ID: CHEBI:92297
  CAS Number: 15923-78-1
  TTD ID: D04QRS

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Monoamine oxidase type A (MAO-A)	TT3WG5C	AOFA_HUMAN	Inhibitor	[1]
Monoamine oxidase type B (MAO-B)	TTGP7BY	AOFB_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
Monoamine oxidase type B (MAO-B)	DTT	MAOB	2.65E-02	1.12E-02	0.07
Monoamine oxidase type A (MAO-A)	DTT	MAOA	8.14E-01	0.05	0.1

References

• [1] Binding of beta-carbolines at imidazoline I2 receptors: a structure-affinity investigation. Bioorg Med Chem Lett. 2004 Feb 23;14(4):999-1002.