Details of the Drug

General Information of Drug (ID: DMFR3SD)

Drug Name
9-[5-(beta-Carboline-9-yl)pentyl]-beta-carboline
Synonyms CHEMBL1098470; 9-[5-(beta-Carboline-9-yl)pentyl]-beta-carboline; SCHEMBL17502362
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) 404.5
Logarithm of the Partition Coefficient (xlogp) 5.2
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C27H24N4
IUPAC Name
9-(5-pyrido[3,4-b]indol-9-ylpentyl)pyrido[3,4-b]indole
Canonical SMILES
C1=CC=C2C(=C1)C3=C(N2CCCCCN4C5=CC=CC=C5C6=C4C=NC=C6)C=NC=C3
InChI
InChI=1S/C27H24N4/c1(6-16-30-24-10-4-2-8-20(24)22-12-14-28-18-26(22)30)7-17-31-25-11-5-3-9-21(25)23-13-15-29-19-27(23)31/h2-5,8-15,18-19H,1,6-7,16-17H2
InChIKey
MRZCXQWEBCLSNO-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
46223112
TTD ID
D07YXP

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.