Details of the Drug

General Information of Drug (ID: DMLJGVX)

Drug Name
CHF-2819
Synonyms CHEMBL539624
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):
0		 Molecular Weight 417.9
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 4
Hydrogen Bond Donor Count 2
Hydrogen Bond Acceptor Count 4
Chemical Identifiers
Formula
C22H28ClN3O3
IUPAC Name
[(3aS,8bS)-3,4,8b-trimethyl-3-oxido-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-ium-7-yl] N-(2-ethylphenyl)carbamate;hydrochloride
Canonical SMILES
CCC1=CC=CC=C1NC(=O)OC2=CC3=C(C=C2)N([C@@H]4[C@]3(CC[N+]4(C)[O-])C)C.Cl
InChI
InChI=1S/C22H27N3O3.ClH/c1-5-15-8-6-7-9-18(15)23-21(26)28-16-10-11-19-17(14-16)22(2)12-13-25(4,27)20(22)24(19)3;/h6-11,14,20H,5,12-13H2,1-4H3,(H,23,26);1H/t20-,22-,25?;/m0./s1
InChIKey
GPQRGFUTRVNTHA-QFPJJMDASA-N
Cross-matching ID
PubChem CID
23645738
TTD ID
D04GTP

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Acetylcholinesterase (AChE) TT1RS9F ACES_HUMAN Inhibitor [2]
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

The Studied Disease Discovery agent
ICD Disease Classification N.A.
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 Novel anticholinesterases based on the molecular skeletons of furobenzofuran and methanobenzodioxepine. J Med Chem. 2005 Feb 24;48(4):986-94.
2 Structural determinants of Torpedo californica acetylcholinesterase inhibition by the novel and orally active carbamate based anti-alzheimer drug g... J Med Chem. 2006 Aug 24;49(17):5051-8.