Details of the Drug

General Information of Drug (ID: DMPD16N)

Drug Name

FR-233118

Synonyms

FR-233118; CHEMBL166606; BDBM50110562

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

514.1

Logarithm of the Partition Coefficient (xlogp)

5.1

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C27H32ClN3O3S
IUPAC Name: 5-chloro-3-[2-[4-[[(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]methyl]piperidin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one
Canonical SMILES: COC1=CC2=C(CCCC(C2)NCC3CCN(CC3)C(=O)CN4C5=C(C=CC(=C5)Cl)SC4=O)C=C1
InChI: InChI=1S/C27H32ClN3O3S/c1-34-23-7-5-19-3-2-4-22(13-20(19)14-23)29-16-18-9-11-30(12-10-18)26(32)17-31-24-15-21(28)6-8-25(24)35-27(31)33/h5-8,14-15,18,22,29H,2-4,9-13,16-17H2,1H3
InChIKey: RYHPEQQPQCIMIB-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 5 (NPY5R)	TTY6EWA	NPY5R_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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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
Neuropeptide Y receptor type 5 (NPY5R)	DTT	NPY5R	7.49E-01	1.19E-02	0.03

Molecular Expression Atlas (MEA)

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References

1	Novel potent antagonists of human neuropeptide Y Y5 receptors. Part 3: 7-methoxy-1-hydroxy-1-substituted tetraline derivatives. Bioorg Med Chem Lett. 2002 Mar 11;12(5):799-802.