Details of the Drug

General Information of Drug (ID: DM6M5A4)

Drug Name
9-[9-(beta-Carboline-9-yl)nonyl]-beta-carboline
Synonyms CHEMBL1098471; 9-[9-(beta-Carboline-9-yl)nonyl]-beta-carboline; BDBM50317203
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): 1 Molecular Weight (mw) 460.6
Logarithm of the Partition Coefficient (xlogp) 7.2
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C31H32N4
IUPAC Name
9-(9-pyrido[3,4-b]indol-9-ylnonyl)pyrido[3,4-b]indole
Canonical SMILES
C1=CC=C2C(=C1)C3=C(N2CCCCCCCCCN4C5=CC=CC=C5C6=C4C=NC=C6)C=NC=C3
InChI
InChI=1S/C31H32N4/c1(2-4-10-20-34-28-14-8-6-12-24(28)26-16-18-32-22-30(26)34)3-5-11-21-35-29-15-9-7-13-25(29)27-17-19-33-23-31(27)35/h6-9,12-19,22-23H,1-5,10-11,20-21H2
InChIKey
JJAATQLWMKLMJU-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
46223113
TTD ID
D0Y4SO

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cholinesterase (BCHE) TTEB0GD CHLE_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Bivalent beta-carbolines as potential multitarget anti-Alzheimer agents. J Med Chem. 2010 May 13;53(9):3611-7.