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]
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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)

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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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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)

MEA Detail

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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.