Details of the Drug

General Information of Drug (ID: DMALRU4)

Drug Name
8-Bromo-2,3,4,9-tetrahydro-1H-beta-carboline
Synonyms 8-Bromo-2,3,4,9-tetrahydro-1H-beta-carboline; CHEMBL6857; BDBM50136494; AKOS022804102
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#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
8-bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
Canonical SMILES
C1CNCC2=C1C3=C(N2)C(=CC=C3)Br
InChI
InChI=1S/C11H11BrN2/c12-9-3-1-2-8-7-4-5-13-6-10(7)14-11(8)9/h1-3,13-14H,4-6H2
InChIKey
QDAJATJOFYZEDN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10467319
TTD ID
D06BAC

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
5-HT 2A receptor (HTR2A) TTJQOD7 5HT2A_HUMAN Inhibitor [2]
Monoamine oxidase type A (MAO-A) TT3WG5C AOFA_HUMAN Inhibitor [1]
Monoamine oxidase type B (MAO-B) TTGP7BY AOFB_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

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.
2 Binding of beta-carbolines at 5-HT(2) serotonin receptors. Bioorg Med Chem Lett. 2003 Dec 15;13(24):4421-5.