Details of the Drug

General Information of Drug (ID: DMZHBTA)

Drug Name
N,N'-(1',4'-butylene)-bis-(-)-nor-MEP
Synonyms CHEMBL409858
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) 492.7
Logarithm of the Partition Coefficient (xlogp) 7.3
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C32H48N2O2
IUPAC Name
3-[(3S)-3-ethyl-1-[4-[(3S)-3-ethyl-3-(3-hydroxyphenyl)azepan-1-yl]butyl]azepan-3-yl]phenol
Canonical SMILES
CC[C@]1(CCCCN(C1)CCCCN2CCCC[C@@](C2)(CC)C3=CC(=CC=C3)O)C4=CC(=CC=C4)O
InChI
InChI=1S/C32H48N2O2/c1-3-31(27-13-11-15-29(35)23-27)17-5-7-19-33(25-31)21-9-10-22-34-20-8-6-18-32(4-2,26-34)28-14-12-16-30(36)24-28/h11-16,23-24,35-36H,3-10,17-22,25-26H2,1-2H3/t31-,32-/m1/s1
InChIKey
QRRZAKFYWBRJNH-ROJLCIKYSA-N
Cross-matching ID
PubChem CID
24827413
TTD ID
D06RTA

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 Bis-(-)-nor-meptazinols as novel nanomolar cholinesterase inhibitors with high inhibitory potency on amyloid-beta aggregation. J Med Chem. 2008 Apr 10;51(7):2027-36.