Details of the Drug

General Information of Drug (ID: DM1GCV3)

Drug Name
(R)-2-(4-Benzylphenoxymethyl)pyrrolidine
Synonyms (R)-2-(4-Benzylphenoxymethyl)pyrrolidine; CHEMBL571091; (2r)-2-[(4-Benzylphenoxy)methyl]pyrrolidine; SCHEMBL4319733; NXNMORHGFGYRDN-QGZVFWFLSA-N; BDBM50303648
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) 267.4
Logarithm of the Partition Coefficient (xlogp) 3.9
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C18H21NO
IUPAC Name
(2R)-2-[(4-benzylphenoxy)methyl]pyrrolidine
Canonical SMILES
C1C[C@@H](NC1)COC2=CC=C(C=C2)CC3=CC=CC=C3
InChI
InChI=1S/C18H21NO/c1-2-5-15(6-3-1)13-16-8-10-18(11-9-16)20-14-17-7-4-12-19-17/h1-3,5-6,8-11,17,19H,4,7,12-14H2/t17-/m1/s1
InChIKey
NXNMORHGFGYRDN-QGZVFWFLSA-N
Cross-matching ID
PubChem CID
16222640
TTD ID
D06SMN

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Leukotriene A-4 hydrolase (LTA4H) TTXZEAJ LKHA4_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
Leukotriene A-4 hydrolase (LTA4H) DTT LTA4H 1.31E-48 -1.22 -2.21
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Discovery of 4-[(2S)-2-{[4-(4-chlorophenoxy)phenoxy]methyl}-1-pyrrolidinyl]butanoic acid (DG-051) as a novel leukotriene A4 hydrolase inhibitor of ... J Med Chem. 2010 Jan 28;53(2):573-85.