Details of the Drug

General Information of Drug (ID: DMDB2KJ)

Drug Name
CGS-19281A
Synonyms
Cgs-19281A; CHEMBL6409; 31652-37-6; 4,9-Dihydro-7-methoxy-3H-pyrido(3,4b)indole; 3H-Pyrido(3,4-b)indole, 4,9-dihydro-7-methoxy-; AC1L53KC; AC1Q56KK; 7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indole; SCHEMBL2930783; CTK4G7530; DTXSID90185537; BDBM50079903; 7-Methoxy-4,9-dihydro-3H-beta-carboline
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) 200.24
Logarithm of the Partition Coefficient (xlogp) 1.8
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C12H12N2O
IUPAC Name
7-methoxy-4,9-dihydro-3H-pyrido[3,4-b]indole
Canonical SMILES
COC1=CC2=C(C=C1)C3=C(N2)C=NCC3
InChI
InChI=1S/C12H12N2O/c1-15-8-2-3-9-10-4-5-13-7-12(10)14-11(9)6-8/h2-3,6-7,14H,4-5H2,1H3
InChIKey
VTEZDUSEJVSZGQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
169339
ChEBI ID
CHEMBL6409
CAS Number
31652-37-6
TTD ID
D0D1PE

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 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.