Details of the Drug

General Information of Drug (ID: DMSA367)

Drug Name
6-Methoxy-2,3,4,9-tetrahydro-1H-beta-carboline
Synonyms
20315-68-8; 6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole; 6-methoxytryptoline; 6-Methoxy-1,2,3,4-tetrahydro-beta-carboline; pinoline; 6-Methoxy-1,2,3,4-tetrahydro-9H-pyrido[3,4-b]indole; 6-MeOthbc; 6-methoxy-2,3,4,9-tetrahydro-1H-beta-carboline; 6-Methoxy-1,2,3,4-tetrahydro-9H-pyrido[3,4b] indole; 6-Methoxytetrahydro-beta-carboline; 2,3,4,9-Tetrahydro-6-methoxy-1H-pyrido(3,4-b)indole; BRN 0172873; CHEMBL266084; 1H-Pyrido[3,4-b]indole, 2,3,4,9-tetrahydro-6-methoxy-; QYMDEOQLJUUNOF-UHFFFAOYSA-N
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) 202.25
Logarithm of the Partition Coefficient (xlogp) 1.5
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C12H14N2O
IUPAC Name
6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
Canonical SMILES
COC1=CC2=C(C=C1)NC3=C2CCNC3
InChI
InChI=1S/C12H14N2O/c1-15-8-2-3-11-10(6-8)9-4-5-13-7-12(9)14-11/h2-3,6,13-14H,4-5,7H2,1H3
InChIKey
QYMDEOQLJUUNOF-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
1868
ChEBI ID
CHEMBL266084
CAS Number
20315-68-8
TTD ID
D0J3SN
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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 Pyrazino[1,2-a]indoles as novel high-affinity and selective imidazoline I(2) receptor ligands. Bioorg Med Chem Lett. 2004 Feb 23;14(4):1003-5.
2 Binding of beta-carbolines at 5-HT(2) serotonin receptors. Bioorg Med Chem Lett. 2003 Dec 15;13(24):4421-5.