Details of the Drug

General Information of Drug (ID: DMTR7EH)

Drug Name
Desoxypeganine
Synonyms Alcoholism therapy, HF Arzneimittelforschung; Desoxypeganine, HF Arzneimittelforschung
Indication
Disease Entry ICD 11 Status REF
Alcohol dependence 6C40.2 Phase 1 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 172.23
Logarithm of the Partition Coefficient (xlogp) 1
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C11H12N2
IUPAC Name
1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline
Canonical SMILES
C1CC2=NC3=CC=CC=C3CN2C1
InChI
InChI=1S/C11H12N2/c1-2-5-10-9(4-1)8-13-7-3-6-11(13)12-10/h1-2,4-5H,3,6-8H2
InChIKey
WUFQLZTXIWKION-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
442894
ChEBI ID
CHEBI:4428
CAS Number
495-59-0
TTD ID
D0T5AW

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Acetylcholinesterase (AChE) TT1RS9F ACES_HUMAN Modulator [1]
Monoamine oxidase type A (MAO-A) TT3WG5C AOFA_HUMAN Modulator [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Alcohol dependence
ICD Disease Classification 6C40.2
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Monoamine oxidase type A (MAO-A) DTT MAOA 6.93E-01 -0.36 -0.41
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 Phase I clinical trial with desoxypeganine, a new cholinesterase and selective MAO-A inhibitor: tolerance and pharmacokinetics study of escalating single oral doses. Methods Find Exp Clin Pharmacol. 2008 Mar;30(2):141-7.