Details of the Drug

General Information of Drug (ID: DM87YJW)

Drug Name
N-(benzyl),N-(pyrrol-2-ylmethyl)amine
Synonyms
pyrrole inhibitor 17; N-(benzyl),N-(pyrrol-2-ylmethyl)amine; 1H-Pyrrole-2-methanamine, N-(phenylmethyl)-; CHEMBL223618; AC1L95K6; BDBM15591; benzyl(1H-pyrrol-2-ylmethyl)amine; ZINC1679613; AKOS009004155; 95116-31-7
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) 186.25
Logarithm of the Partition Coefficient (xlogp) 1.6
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C12H14N2
IUPAC Name
1-phenyl-N-(1H-pyrrol-2-ylmethyl)methanamine
Canonical SMILES
C1=CC=C(C=C1)CNCC2=CC=CN2
InChI
InChI=1S/C12H14N2/c1-2-5-11(6-3-1)9-13-10-12-7-4-8-14-12/h1-8,13-14H,9-10H2
InChIKey
YOGRUDYQEJQNLR-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
413448
TTD ID
D0O2UK

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.