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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL267777
CHEMBL267777
Compound Name RITANSERIN
ChEMBL Synonyms R 55,667 | RITANSERIN | TISERTON
Max Phase 0
Trade Names
Molecular Formula C27H25F2N3OS

Additional synonyms for CHEMBL267777 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1=C(CCN2CCC(=C(c3ccc(F)cc3)c4ccc(F)cc4)CC2)C(=O)N5C=CSC5=N ...
Download SMILES
Standard InChI InChI=1S/C27H25F2N3OS/c1-18-24(26(33)32-16-17-34-27(32)30-18 ...
Download InChI
Standard InChI Key JUQLTPCYUFPYKE-UHFFFAOYSA-N

Alternate Forms of Compound in ChEMBL


CHEMBL267777

Molecule Features

CHEMBL267777 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL267777. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL322 Serotonin 2a (5-HT2a) receptor Rattus norvegicus 0.962
CHEMBL323 Serotonin 2b (5-HT2b) receptor Rattus norvegicus 0.849
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 0.430

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL322 Serotonin 2a (5-HT2a) receptor Rattus norvegicus 0.955
CHEMBL323 Serotonin 2b (5-HT2b) receptor Rattus norvegicus 0.457
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 0.280
CHEMBL1867 Alpha-2a adrenergic receptor Homo sapiens 0.247

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
477.6 477.1686 5.05 5 61.21 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 0 1 4 0 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.74 5.2 4.71 2 34 0.61

Structural Alerts

There are no structural alerts for CHEMBL267777

Compound Cross References

ChemSpider ChemSpider:JUQLTPCYUFPYKE-UHFFFAOYSA-N
PubChem SID: 11111716 SID: 144203802 SID: 170466554 SID: 50100336 SID: 50104035 SID: 50104036 SID: 50104037 SID: 50123110 SID: 56423112 SID: 85231205 SID: 855736 SID: 90340705

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL267777



ACToR 87051-43-2
BindingDB 50001775
ChEBI 64195
eMolecules 594025
EPA CompTox Dashboard DTXSID9042594
FDA SRS 145TFV465S
Guide to Pharmacology 97
IBM Patent System D86FBFF72D1FE700219BDFE345D5E6A2
LINCS LSM-2906
MolPort MolPort-003-666-486
Nikkaji J23.318H
PubChem 5074
PubChem: Drugs of the Future 12013534
PubChem: Thomson Pharma 14834621
SureChEMBL SCHEMBL49227

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/JUQLTPCYUFPYKE-UHFFFAOYSA-N spacer
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