Details of the Drug

General Information of Drug (ID: DMAFE24)

Drug Name

Galanthamine derivative

Synonyms

GALANTHAMINE DERIVATIVE; (4AR,6S,8AR)-11-[8-(1,3-DIOXO-1,3-DIHYDRO-2H-ISOINDOL-2-YL)OCTYL]-6-HYDROXY-3-METHOXY-5,6,9,10-TETRAHYDRO-4AH-[1]BENZOFURO[3A,3,2-EF][2]BENZAZEPIN-11-IUM; galanthamine deriv. 4d; 1w4l; Galanthamine derivative 3; CHEMBL490866; BDBM10406; DB02673; (4aS,8aS)-3-Methoxy-6beta-hydroxy-11-[8-(1,3-dioxo-1,3-dihydro-2H-isoindole-2-yl)octyl]-4aalpha,5,9,10-tetrahydro-6H-benzofuro[3a,3,2-ef][2]benzazepine-11-ium

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

529.6

Logarithm of the Partition Coefficient (xlogp)

4.4

Rotatable Bond Count (rotbonds)

10

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C32H37N2O5+
IUPAC Name: 2-[8-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-4,6(17),7,9,15-pentaen-4-yl]octyl]isoindole-1,3-dione
Canonical SMILES: COC1=C2C3=C(C=C1)C=[N+](CC[C@]34C=C[C@@H](C[C@@H]4O2)O)CCCCCCCCN5C(=O)C6=CC=CC=C6C5=O
InChI: InChI=1S/C32H37N2O5/c1-38-26-13-12-22-21-33(19-16-32-15-14-23(35)20-27(32)39-29(26)28(22)32)17-8-4-2-3-5-9-18-34-30(36)24-10-6-7-11-25(24)31(34)37/h6-7,10-15,21,23,27,35H,2-5,8-9,16-20H2,1H3/q+1/t23-,27-,32-/m0/s1
InChIKey: VLGAHTYYCHWLNI-BHRZLAGCSA-N

Cross-matching ID

PubChem CID: 5288394
TTD ID: D0ST5U

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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)

MEA Detail

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References

1	Exploiting protein fluctuations at the active-site gorge of human cholinesterases: further optimization of the design strategy to develop extremely... J Med Chem. 2008 Jun 12;51(11):3154-70.