Details of the Drug

General Information of Drug (ID: DMF7QS5)

• Drug Name: 9-Methyl-2,3,4,9-tetrahydro-1H-beta-carboline
• Synonyms: 16502-02-6; 9-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole; 1H-Pyrido[3,4-b]indole, 2,3,4,9-tetrahydro-9-methyl-; 9-Methyl-2,3,4,9-tetrahydro-1H-beta-carboline; SCHEMBL967629; CHEMBL263883; STMNLEHELVDDKF-UHFFFAOYSA-N; AKOS022703460; AS-53673; 9-Methyl-1,2,3,4-tetrahydro-beta-carboline

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); 186.25
  Logarithm of the Partition Coefficient (xlogp); 1.4
  Rotatable Bond Count (rotbonds); 0
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 1
• Chemical Identifiers:
  Formula: C12H14N2
  IUPAC Name: 9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole
  Canonical SMILES: CN1C2=C(CCNC2)C3=CC=CC=C31
  InChI: InChI=1S/C12H14N2/c1-14-11-5-3-2-4-9(11)10-6-7-13-8-12(10)14/h2-5,13H,6-8H2,1H3
  InChIKey: STMNLEHELVDDKF-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 10997754
  TTD ID: D0D2YR

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.