Details of the Drug

General Information of Drug (ID: DMAUFLQ)

Drug Name
GENESERINE
Synonyms
Eseridine; Geneserine; Eserine oxide; Eserine aminoxide; Eseridinum [Latin]; Eseridina [Spanish]; Eseridine [INN]; UNII-LW9S78L4M8; 25573-43-7; EINECS 247-111-2; NSC 340071; CHEBI:4855; LW9S78L4M8; Eseridine (INN); Eseridinum; C15H21N3O3; Eseridina; [(4aS,9aS)-2,4a,9-trimethyl-4,9a-dihydro-3H-oxazino[6,5-b]indol-6-yl] N-methylcarbamate; (4aS,9aS)-2,3,4,4a,9,9a-Hexahydro-2,4a,9-trimethyl-1,2-oxazino(6,5-b)indol-6-ylmethylcarbamate; eseridin; geneserine oxazine; 1,2-Oxazino(6,5-b)indol-6-ol, 2,3,4,4a,9,9a-hexahydro-2,4a,9-trimeth
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) 291.35
Logarithm of the Partition Coefficient (xlogp) 0.8
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C15H21N3O3
IUPAC Name
[(4aS,9aS)-2,4a,9-trimethyl-4,9a-dihydro-3H-oxazino[6,5-b]indol-6-yl] N-methylcarbamate
Canonical SMILES
C[C@@]12CCN(O[C@@H]1N(C3=C2C=C(C=C3)OC(=O)NC)C)C
InChI
InChI=1S/C15H21N3O3/c1-15-7-8-17(3)21-13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15-/m0/s1
InChIKey
CNBHDDBNEKKMJH-ZFWWWQNUSA-N
Cross-matching ID
PubChem CID
65719
ChEBI ID
CHEBI:4855
CAS Number
25573-43-7
TTD ID
D02DUJ

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 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.