Details of the Drug

General Information of Drug (ID: DMBRQP1)

Drug Name
PMID29757691-Compound-2a-i
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 555.7
Logarithm of the Partition Coefficient (xlogp) 5.9
Rotatable Bond Count (rotbonds) 14
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C33H41N5O3
IUPAC Name
[3-(2-acetamidoethyl)-1-(1H-indol-5-yl)-7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl] carbamate
Canonical SMILES
CC(=O)NCCC(CCCCNC1=C2CCCCC2=NC3=CC=CC=C31)CC(C4=CC5=C(C=C4)NC=C5)OC(=O)N
InChI
InChI=1S/C33H41N5O3/c1-22(39)35-18-15-23(20-31(41-33(34)40)25-13-14-28-24(21-25)16-19-36-28)8-6-7-17-37-32-26-9-2-4-11-29(26)38-30-12-5-3-10-27(30)32/h2,4,9,11,13-14,16,19,21,23,31,36H,3,5-8,10,12,15,17-18,20H2,1H3,(H2,34,40)(H,35,39)(H,37,38)
InChIKey
YSPYIIMVNQAFBG-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
71078245
TTD ID
D0WD0M

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Acetylcholinesterase (AChE) TT1RS9F ACES_HUMAN Inhibitor [1]
Cholinesterase (BCHE) TTEB0GD CHLE_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Acetylcholinesterase (AChE) DTT ACHE 6.39E-02 -1.07 -1.15
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 A patent review of butyrylcholinesterase inhibitors and reactivators 2010-2017.Expert Opin Ther Pat. 2018 Jun;28(6):455-465.