Details of the Drug

General Information of Drug (ID: DM589XM)

Drug Name

S-19528

Indication

Disease Entry	ICD 11	Status	REF
Eating disorder	6B82	Investigative	[1]
------------------------------------------------------------------------------------

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

591.8

Logarithm of the Partition Coefficient (xlogp)

8.4

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C38H49N5O
IUPAC Name: 3-(1-azabicyclo[2.2.2]octan-3-yl)-1-(N,N'-dicyclohexylcarbamimidoyl)-1-[(4-naphthalen-1-ylphenyl)methyl]urea
Canonical SMILES: C1CCC(CC1)NC(=NC2CCCCC2)N(CC3=CC=C(C=C3)C4=CC=CC5=CC=CC=C54)C(=O)NC6CN7CCC6CC7
InChI: InChI=1S/C38H49N5O/c44-38(41-36-27-42-24-22-31(36)23-25-42)43(37(39-32-12-3-1-4-13-32)40-33-14-5-2-6-15-33)26-28-18-20-30(21-19-28)35-17-9-11-29-10-7-8-16-34(29)35/h7-11,16-21,31-33,36H,1-6,12-15,22-27H2,(H,39,40)(H,41,44)
InChIKey: PNYOQUZLCMAUQE-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Neuropeptide Y receptor type 1 (NPY1R)	TTRK9JT	NPY1R_HUMAN	Antagonist	[1]
Neuropeptide Y receptor type 5 (NPY5R)	TTY6EWA	NPY5R_HUMAN	Antagonist	[1]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Eating disorder

ICD Disease Classification

6B82

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	Emerging drugs for eating disorder treatment. Expert Opin Emerg Drugs. 2006 May;11(2):315-36.