Details of the Drug

General Information of Drug (ID: DMJ41UI)

Drug Name
Indoline derivative 1
Synonyms PMID29757691-Compound-1
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 408.5
Logarithm of the Partition Coefficient (xlogp) 4.8
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C25H32N2O3
IUPAC Name
(1-benzyl-3,3-dimethyl-2H-indol-5-yl) N-methyl-N-(oxan-4-ylmethyl)carbamate
Canonical SMILES
CC1(CN(C2=C1C=C(C=C2)OC(=O)N(C)CC3CCOCC3)CC4=CC=CC=C4)C
InChI
InChI=1S/C25H32N2O3/c1-25(2)18-27(17-19-7-5-4-6-8-19)23-10-9-21(15-22(23)25)30-24(28)26(3)16-20-11-13-29-14-12-20/h4-10,15,20H,11-14,16-18H2,1-3H3
InChIKey
LZXDNQGOGJJABM-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
46865499
TTD ID
D0J3OD

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.