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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2104238
CHEMBL2104238
Compound Name BUTANILICAINE
ChEMBL Synonyms BUTANILICAINE | BUTACETOLUIDE
Max Phase 0
Trade Names
Molecular Formula C13H19ClN2O

Additional synonyms for CHEMBL2104238 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCNCC(=O)Nc1c(C)cccc1Cl
Standard InChI InChI=1S/C13H19ClN2O/c1-3-4-8-15-9-12(17)16-13-10(2)6-5-7-11 ...
Download InChI
Standard InChI Key VWYQKFLLGRBICZ-UHFFFAOYSA-N

Sources

  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL2104238

Molecule Features

CHEMBL2104238 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov BUTANILICAINE
The Cochrane Collaboration BUTANILICAINE

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2104238. 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 1.000
CHEMBL3230 Sphingosine 1-phosphate receptor Edg-6 Homo sapiens 0.997
CHEMBL258 Tyrosine-protein kinase LCK Homo sapiens 0.958
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.894
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.619
CHEMBL4096 Cellular tumor antigen p53 Homo sapiens 0.470
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.314
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.238



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL6141 Acyl-CoA:cholesterol acyltransferase Oryctolagus cuniculus 1.000
CHEMBL3230 Sphingosine 1-phosphate receptor Edg-6 Homo sapiens 0.998
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.903
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.778
CHEMBL258 Tyrosine-protein kinase LCK Homo sapiens 0.715
CHEMBL2955 Sphingosine 1-phosphate receptor Edg-5 Homo sapiens 0.477
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.357
CHEMBL4096 Cellular tumor antigen p53 Homo sapiens 0.228

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
254.8 254.1186 2.9 6 41.13 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.41 7.91 2.29 1.94 1 17 0.77

Structural Alerts

There are 3 structural alerts for CHEMBL2104238. To view alerts please click here.

Compound Cross References

ATC N - NERVOUS SYSTEM
N01 - ANESTHETICS
N01B - ANESTHETICS, LOCAL
N01BB - Amides
N01BB05 - butanilicaine

ChemSpider ChemSpider:VWYQKFLLGRBICZ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2104238



ACToR 3785-21-5
Brenda 97541 45585
ChEBI 55518
DrugCentral 3691
EPA CompTox Dashboard DTXSID90191279
FDA SRS 7X3WV51F4N
IBM Patent System 1423E8E3067D80907094475EC05B235B
Nikkaji J8.254F
PubChem 22379
PubChem: Thomson Pharma 15416707
SureChEMBL SCHEMBL25983
ZINC ZINC000001841441

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