Details of the Drug

General Information of Drug (ID: DM32ZIC)

Drug Name
RS 100235
Synonyms RS100235; RS-100235
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 503
Logarithm of the Partition Coefficient (xlogp) 4.6
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C27H35ClN2O5
IUPAC Name
1-(5-amino-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-3-[1-[3-(3,4-dimethoxyphenyl)propyl]piperidin-4-yl]propan-1-one
Canonical SMILES
COC1=C(C=C(C=C1)CCCN2CCC(CC2)CCC(=O)C3=CC(=C(C4=C3OCCO4)N)Cl)OC
InChI
InChI=1S/C27H35ClN2O5/c1-32-23-8-6-19(16-24(23)33-2)4-3-11-30-12-9-18(10-13-30)5-7-22(31)20-17-21(28)25(29)27-26(20)34-14-15-35-27/h6,8,16-18H,3-5,7,9-15,29H2,1-2H3
InChIKey
UVOCSZKGWJOKNN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
5311416
TTD ID
D0M5ZE

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 Antagonist [2]
Molecular Interaction Atlas (MIA) 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) 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: 250).
2 New insights into the human 5-HT4 receptor binding site: exploration of a hydrophobic pocket. Br J Pharmacol. 2004 Oct;143(3):361-70.