Details of the Drug

General Information of Drug (ID: DMVTH0Q)

• Drug Name: 7-Bromo-2,3,4,9-tetrahydro-1H-beta-carboline
• Synonyms: 7-Bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole; 108061-47-8; CHEMBL441891; 7-Bromo-1,2,3,4-tetrahydro-beta-carboline; 7-Bromo-2,3,4,9-tetrahydro-1H-beta-carboline; CS-WAA0033; SCHEMBL3476066; CTK8C1152; DTXSID00434588; XAHAQVIJZAMMLO-UHFFFAOYSA-N; ZINC13587967; BDBM50136507; 1620AA; ANW-65970; AKOS016005623; CB-3796; FCH1610363; CS-15602; AJ-64214; TC-154715; KB-249517; AX8236304

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); 251.12
  Logarithm of the Partition Coefficient (xlogp); 2.2
  Rotatable Bond Count (rotbonds); 0
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 1
• Chemical Identifiers:
  Formula: C11H11BrN2
  IUPAC Name: 7-bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
  Canonical SMILES: C1CNCC2=C1C3=C(N2)C=C(C=C3)Br
  InChI: InChI=1S/C11H11BrN2/c12-7-1-2-8-9-3-4-13-6-11(9)14-10(8)5-7/h1-2,5,13-14H,3-4,6H2
  InChIKey: XAHAQVIJZAMMLO-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 10037784
  CAS Number: 108061-47-8
  TTD ID: D02UVG

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.