Details of the Drug

General Information of Drug (ID: DMKJQWR)

• Drug Name: FR-230481
• Synonyms: FR-230481; CHEMBL167991; BDBM50110571; FR230481; Naphthalene-1-sulfonic acid [2-(4-{[(1-hydroxy-7-methoxy-1,2,3,4-tetrahydro-naphthalen-1-ylmethyl)-amino]-methyl}-piperidin-1-yl)-ethyl]-amide

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 537.7
  Logarithm of the Partition Coefficient (xlogp); 3.9
  Rotatable Bond Count (rotbonds); 10
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C30H39N3O4S
  IUPAC Name: N-[2-[4-[[(1-hydroxy-7-methoxy-3,4-dihydro-2H-naphthalen-1-yl)methylamino]methyl]piperidin-1-yl]ethyl]naphthalene-1-sulfonamide
  Canonical SMILES: COC1=CC2=C(CCCC2(CNCC3CCN(CC3)CCNS(=O)(=O)C4=CC=CC5=CC=CC=C54)O)C=C1
  InChI: InChI=1S/C30H39N3O4S/c1-37-26-12-11-25-8-5-15-30(34,28(25)20-26)22-31-21-23-13-17-33(18-14-23)19-16-32-38(35,36)29-10-4-7-24-6-2-3-9-27(24)29/h2-4,6-7,9-12,20,23,31-32,34H,5,8,13-19,21-22H2,1H3
  InChIKey: HROMPGSHGXAFBQ-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 10030142
  TTD ID: D0K3QL

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]

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

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.