Details of the Drug

General Information of Drug (ID: DMD91WS)

Drug Name

RS 57639

Synonyms

AJVNZBQUOHOEQO-UHFFFAOYSA-N; RS57639; RS-57639; [1-[3-(2,3-dihydro-1,4-benzodioxin-7-yl)propyl]piperidin-4-yl]methyl 4-amino-5-chloro-2-methoxybenzoate; [3H]RS 57639; AC1NSKL9; GTPL236; GTPL239; PDSP1_001584; PDSP2_001568; [1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]piperidin-4-yl]methyl; RS57639

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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

475

Logarithm of the Partition Coefficient (xlogp)

4.5

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C25H31ClN2O5
IUPAC Name: [1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]piperidin-4-yl]methyl 4-amino-5-chloro-2-methoxybenzoate
Canonical SMILES: COC1=CC(=C(C=C1C(=O)OCC2CCN(CC2)CCCC3=CC4=C(C=C3)OCCO4)Cl)N
InChI: InChI=1S/C25H31ClN2O5/c1-30-23-15-21(27)20(26)14-19(23)25(29)33-16-18-6-9-28(10-7-18)8-2-3-17-4-5-22-24(13-17)32-12-11-31-22/h4-5,13-15,18H,2-3,6-12,16,27H2,1H3
InChIKey: AJVNZBQUOHOEQO-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 5311417
TTD ID: D0F3XQ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
5-HT 4 receptor (HTR4)	TT07C3Y	5HT4R_HUMAN	Agonist	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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
5-HT 4 receptor (HTR4)	DTT	HTR4	6.16E-01	-0.03	-0.24

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 239).
2	[3H]RS 57639, a high affinity, selective 5-HT4 receptor partial agonist, specifically labels guinea-pig striatal and rat cloned (5-HT4S and 5-HT4L) receptors. Neuropharmacology. 1997 Apr-May;36(4-5):671-9.