ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1169880
CHEMBL1169880
Compound Name BITOPERTIN
ChEMBL Synonyms BITOPERTIN | RO4917838
Max Phase 3
Trade Names
Molecular Formula C21H20F7N3O4S

Additional synonyms for CHEMBL1169880 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@@H](Oc1ccc(cc1C(=O)N2CCN(CC2)c3ncc(cc3F)C(F)(F)F)S(=O)(= ...
Download SMILES
Standard InChI InChI=1S/C21H20F7N3O4S/c1-12(20(23,24)25)35-17-4-3-14(36(2,3 ...
Download InChI
Standard InChI Key YUUGYIUSCYNSQR-GFCCVEGCSA-N

Sources

  • AstraZeneca Deposited Data
  • Clinical Candidates
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL1169880

Molecule Features

CHEMBL1169880 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Mechanism of Action

Mechanism of Action ChEMBL Target References
Glycine transporter 1 inhibitor Glycine transporter 1 PubMed PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
OBSESSIVE-COMPULSIVE DISORDERD009771EFO:0004242OBSESSIVE-COMPULSIVE DISORDER2ClinicalTrials
SCHIZOPHRENIAD012559EFO:0000692SCHIZOPHRENIA3ClinicalTrials

Clinical Data

ClinicalTrials.gov BITOPERTIN
The Cochrane Collaboration BITOPERTIN

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 CHEMBL1169880. 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
CHEMBL2337 Glycine transporter 1 Homo sapiens 1.000
CHEMBL1075104 Leucine-rich repeat serine/threonine-protein kinase 2 Homo sapiens 0.997
CHEMBL5652 Glucose-dependent insulinotropic receptor Homo sapiens 0.996

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2337 Glycine transporter 1 Homo sapiens 1.000
CHEMBL1075104 Leucine-rich repeat serine/threonine-protein kinase 2 Homo sapiens 0.999
CHEMBL5652 Glucose-dependent insulinotropic receptor Homo sapiens 0.998
CHEMBL240 HERG Homo sapiens 0.365

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
543.5 543.1063 4.3 7 88.19 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 0 1 7 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 3.57 3.4 3.4 2 36 0.48

Structural Alerts

There are 1 structural alerts for CHEMBL1169880. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YUUGYIUSCYNSQR-GFCCVEGCSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1169880



EPA CompTox Dashboard DTXSID50676592
PubChem 46837366
PubChem: Thomson Pharma 99220599
ZINC ZINC000053294263

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