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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1077896
CHEMBL1077896
Compound Name ROPIVACAINE
ChEMBL Synonyms ROPIVACAINE | NARAPIN | NAROPIN | ROPIVACAINE HYDROCHLORIDE
Max Phase 4 (Approved)
Trade Names ROPIVACAINE HYDROCHLORIDE | NAROPIN | NARAPIN
Molecular Formula C17H26N2O

Additional synonyms for CHEMBL1077896 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCN1CCCC[C@H]1C(=O)Nc2c(C)cccc2C
Standard InChI InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13 ...
Download InChI
Standard InChI Key ZKMNUMMKYBVTFN-HNNXBMFYSA-N

Sources

  • AstraZeneca Deposited Data
  • British National Formulary
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1077896

Molecule Features

CHEMBL1077896 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:N Parenteral:Y Topical:N Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Sodium channel alpha subunit blocker Sodium channel alpha subunit DailyMed PubMed PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
AppendicitisD001064EFO:0007149appendicitis2ClinicalTrials
Arterial Occlusive DiseasesD0011573ClinicalTrials
Ovarian CystsD0100483ClinicalTrials
Head and Neck NeoplasmsD006258EFO:0006859head and neck malignant neoplasia2ClinicalTrials
Breast NeoplasmsD001943EFO:0003869breast neoplasm3ClinicalTrials
LeiomyomaD007889EFO:0000731uterine fibroid2ClinicalTrials
OsteoarthritisD010003EFO:0002506osteoarthritis2ClinicalTrials
Hernia, InguinalD006552HP:0000023Inguinal hernia1ClinicalTrials
PainD010146EFO:0003843pain3ClinicalTrials
ClinicalTrials
Breast NeoplasmsD001943EFO:0000305breast carcinoma3ClinicalTrials
Fractures, BoneD050723EFO:0003931bone fracture3ClinicalTrials
ClinicalTrials
HypotensionD007022EFO:0005251hypotension3ClinicalTrials
Stomach NeoplasmsD013274EFO:0000178gastric carcinoma3ClinicalTrials
Abdominal PainD015746HP:0002027abdominal pain3ClinicalTrials
NeoplasmsD009369EFO:0000616neoplasm3ClinicalTrials
Wounds and InjuriesD014947EFO:0000546injury3ClinicalTrials
Hip FracturesD006620EFO:0003964hip fracture2ClinicalTrials

Clinical Data

ClinicalTrials.gov ROPIVACAINE
The Cochrane Collaboration ROPIVACAINE

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 CHEMBL1077896. 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
CHEMBL6141 Acyl-CoA:cholesterol acyltransferase Oryctolagus cuniculus 0.939
CHEMBL270 Mu opioid receptor Rattus norvegicus 0.211

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL6141 Acyl-CoA:cholesterol acyltransferase Oryctolagus cuniculus 0.893
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.428
CHEMBL233 Mu opioid receptor Homo sapiens 0.359

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
274.4 274.2045 3.51 4 32.34 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.12 2.8 2.42 1 20 0.91

Structural Alerts

There are no structural alerts for CHEMBL1077896

Compound Cross References

ATC N - NERVOUS SYSTEM
N01 - ANESTHETICS
N01B - ANESTHETICS, LOCAL
N01BB - Amides
N01BB09 - ropivacaine

ChemSpider ChemSpider:ZKMNUMMKYBVTFN-HNNXBMFYSA-N
DailyMed ropivacaine hydrochloride
PubChem SID: 26758019
Wikipedia Ropivacaine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1077896



ACToR 84057-95-4
ChEBI 8890
ChemicalBook CB4412687
DrugBank DB00296
DrugCentral 2403
eMolecules 6843800
EPA CompTox Dashboard DTXSID4040187
FDA SRS 7IO5LYA57N
Guide to Pharmacology 7602
Human Metabolome Database HMDB0014441
IBM Patent System 558A605F5A68EB75DA2E53A5C3D500C6
KEGG Ligand C07532
LINCS LSM-5619
MolPort MolPort-003-983-292
Nikkaji J33.095G
PubChem 175805
PubChem: Thomson Pharma 14775095 14799444
SureChEMBL SCHEMBL33292
ZINC ZINC000000897002

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