Details of the Drug

General Information of Drug (ID: DMUGZMO)

Drug Name
RWJ-49815
Synonyms
2-[2-[4-(3,3,3-Triphenylpropoxy)phenyl]ethyl]guanidine; AC1LAN8D; SCHEMBL13339359; AJKCPFPHDCULCG-UHFFFAOYSA-N; 2-(4-(3,3,3-triphenylpropoxy)phenyl)ethylguanidine; 1-[2-[4-(3,3,3-triphenylpropoxy)phenyl]ethyl]guanidine; 2-[2-[4-(3,3,3-triphenylpropoxy)phenyl]ethyl]guanidine; RJW-57926
Indication
Disease Entry ICD 11 Status REF
Fungal infection 1F29-1F2F Terminated [1]
Eating disorder 6B82 Investigative [2]
Obesity 5B81 Investigative [2]
Therapeutic Class
Antifungal Agents
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 449.6
Logarithm of the Partition Coefficient (xlogp) 6
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C30H31N3O
IUPAC Name
2-[2-[4-(3,3,3-triphenylpropoxy)phenyl]ethyl]guanidine
Canonical SMILES
C1=CC=C(C=C1)C(CCOC2=CC=C(C=C2)CCN=C(N)N)(C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C30H31N3O/c31-29(32)33-22-20-24-16-18-28(19-17-24)34-23-21-30(25-10-4-1-5-11-25,26-12-6-2-7-13-26)27-14-8-3-9-15-27/h1-19H,20-23H2,(H4,31,32,33)
InChIKey
AJKCPFPHDCULCG-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
516731
TTD ID
D05ALG
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Bacterial Sporulation kinase A (Bact kinA) TTJVCG0 KINA_BACSU Inhibitor [3]
Neuropeptide Y receptor type 5 (NPY5R) TTY6EWA NPY5R_HUMAN Antagonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Fungal infection
ICD Disease Classification 1F29-1F2F
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Neuropeptide Y receptor type 5 (NPY5R) DTT NPY5R 7.49E-01 1.19E-02 0.03
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800009390)
2 Emerging drugs for eating disorder treatment. Expert Opin Emerg Drugs. 2006 May;11(2):315-36.
3 Histidine kinases as targets for new antimicrobial agents. Bioorg Med Chem. 2002 Apr;10(4):855-67.