Details of the Drug

General Information of Drug (ID: DMTJ5WL)

Drug Name
N-(propargyl),N-(pyrrol-2-ylmethyl)amine
Synonyms pyrrole inhibitor 35; N-(propargyl),N-(pyrrol-2-ylmethyl)amine; CHEMBL220832; BDBM15610; AKOS009008559
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) 134.18
Logarithm of the Partition Coefficient (xlogp) 0.2
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C8H10N2
IUPAC Name
N-(1H-pyrrol-2-ylmethyl)prop-2-yn-1-amine
Canonical SMILES
C#CCNCC1=CC=CN1
InChI
InChI=1S/C8H10N2/c1-2-5-9-7-8-4-3-6-10-8/h1,3-4,6,9-10H,5,7H2
InChIKey
KRAVBWUZLLIIPH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
16110306
TTD ID
D0G4BG

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Monoamine oxidase type A (MAO-A) TT3WG5C AOFA_HUMAN Inhibitor [1]
Monoamine oxidase type B (MAO-B) TTGP7BY AOFB_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
Monoamine oxidase type B (MAO-B) DTT MAOB 2.65E-02 1.12E-02 0.07
Monoamine oxidase type A (MAO-A) DTT MAOA 8.14E-01 0.05 0.1
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 New pyrrole inhibitors of monoamine oxidase: synthesis, biological evaluation, and structural determinants of MAO-A and MAO-B selectivity. J Med Chem. 2007 Mar 8;50(5):922-31.