Details of the Drug

General Information of Drug (ID: DMBY3T5)

Drug Name

FR-226928

Synonyms

FR-226928; CHEMBL350620; FR-226928 free base; BDBM50110416; 1-Naphthalenesulfonamide, N-(2-(4-((((6,7,8,9-tetrahydro-3-methoxy-5H-benzocyclohepten-6-yl)methyl)amino)methyl)-1-piperidinyl)ethyl)-; 765261-46-9; Naphthalene-1-sulfonic acid [2-(4-{[(3-methoxy-6,7,8,9-tetrahydro-5H-benzocyclohepten-6-ylmethyl)-amino]-methyl}-piperidin-1-yl)-ethyl]-amide

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)

535.7

Logarithm of the Partition Coefficient (xlogp)

5.6

Rotatable Bond Count (rotbonds)

10

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C31H41N3O3S
IUPAC Name: N-[2-[4-[[(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)methylamino]methyl]piperidin-1-yl]ethyl]naphthalene-1-sulfonamide
Canonical SMILES: COC1=CC2=C(CCCC(C2)CNCC3CCN(CC3)CCNS(=O)(=O)C4=CC=CC5=CC=CC=C54)C=C1
InChI: InChI=1S/C31H41N3O3S/c1-37-29-13-12-26-8-4-6-25(20-28(26)21-29)23-32-22-24-14-17-34(18-15-24)19-16-33-38(35,36)31-11-5-9-27-7-2-3-10-30(27)31/h2-3,5,7,9-13,21,24-25,32-33H,4,6,8,14-20,22-23H2,1H3
InChIKey: ITJLZSOZZWEOJL-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 10007341
CAS Number: 765261-46-9
TTD ID: D07XFL

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)

MIA Detail

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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)

MEA Detail

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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.