Details of the Drug

General Information of Drug (ID: DMT51QD)

Drug Name
ETHYLPHENSERINE
Synonyms
2-ethylphenserine.tartaric acid; ETHYLPHENSERINE; homotolserine; 2-ethylphenserine; eseroline 2-ethylphenylcarbamate; CHEMBL340391; BDBM10961; (3aS,8aR)-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-5-yl N-(2-ethylphenyl)carbamate
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 (mw) 365.5
Logarithm of the Partition Coefficient (xlogp) 3.1
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C22H27N3O2
IUPAC Name
[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(2-ethylphenyl)carbamate
Canonical SMILES
CCC1=CC=CC=C1NC(=O)OC2=CC3=C(C=C2)N([C@@H]4[C@]3(CCN4C)C)C
InChI
InChI=1S/C22H27N3O2/c1-5-15-8-6-7-9-18(15)23-21(26)27-16-10-11-19-17(14-16)22(2)12-13-24(3)20(22)25(19)4/h6-11,14,20H,5,12-13H2,1-4H3,(H,23,26)/t20-,22+/m1/s1
InChIKey
NRKKZJALIFDZIJ-IRLDBZIGSA-N
Cross-matching ID
PubChem CID
9976105
TTD ID
D0XL1R

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]
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 carbamates as orally active acetylcholinesterase inhibitors found to improve scopolamine-induced cognition impairment: pharmacophore-based vi... J Med Chem. 2010 Sep 9;53(17):6490-505.