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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1169880
CHEMBL1169880
Compound Name BITOPERTIN
ChEMBL Synonyms Bitopertin | Ro-4917838
Max Phase 0
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

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

Clinical Data

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

Structural Alerts

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

Alternate Forms of Compound in ChEMBL


CHEMBL1169880

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 0.999
CHEMBL4478 Voltage-gated N-type calcium channel alpha-1B subunit Homo sapiens 0.994
CHEMBL5652 Glucose-dependent insulinotropic receptor Homo sapiens 0.812

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
CHEMBL4478 Voltage-gated N-type calcium channel alpha-1B subunit Homo sapiens 0.998
CHEMBL5652 Glucose-dependent insulinotropic receptor Homo sapiens 0.951
CHEMBL240 HERG Homo sapiens 0.944
CHEMBL4235 11-beta-hydroxysteroid dehydrogenase 1 Homo sapiens 0.716
CHEMBL4015 C-C chemokine receptor type 2 Homo sapiens 0.246

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

Compound Cross References

ChemSpider ChemSpider:YUUGYIUSCYNSQR-GFCCVEGCSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1169880



PubChem 46837366
PubChem: Thomson Pharma 99220599

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