ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL327919
CHEMBL327919
Compound Name BENOMYL
ChEMBL Synonyms Benomyl | Benlate
Max Phase 0
Trade Names
Molecular Formula C14H18N4O3

Additional synonyms for CHEMBL327919 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCNC(=O)n1c(NC(=O)OC)nc2ccccc12
Standard InChI InChI=1S/C14H18N4O3/c1-3-4-9-15-13(19)18-11-8-6-5-7-10(11)16 ...
Download InChI
Standard InChI Key RIOXQFHNBCKOKP-UHFFFAOYSA-N

Sources

  • BindingDB Database
  • Patent Bioactivity Data
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL327919

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
290.3 290.1379 2.57 4 85.25 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 7 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.78 3.48 2.12 2.12 2 21 0.85

Structural Alerts

There are 3 structural alerts for CHEMBL327919. To view alerts please click here.

Compound Cross References

FRAC B - MITOSIS AND CELL DIVISION
B1 - BETA-TUBULINE ASSEMBLY IN MITOSIS
B11 - MBC - FUNGICIDES (METHYL BENZIMIDAZOLE CARBAMATES)
B11A - BENZIMIDAZOLES
B11A1 - BENOMYL
ChemSpider ChemSpider:RIOXQFHNBCKOKP-UHFFFAOYSA-N
PubChem SID: 144208432 SID: 144211487 SID: 17389169 SID: 26752841
Wikipedia Benomyl

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL327919



ACToR 17804-35-2
BindingDB 181142
Brenda 38142
ChEBI 3015
ChemicalBook CB3204052
eMolecules 503155
EPA CompTox Dashboard DTXSID5023900
FDA SRS TLW21058F5
Human Metabolome Database HMDB0031767
IBM Patent System 70B796CCD7D96986D61DB5B619FF624C
KEGG Ligand C10896
Mcule MCULE-7231102664
MolPort MolPort-003-931-458
Nikkaji J1.865A
PubChem 28780
PubChem: Thomson Pharma 15443207
SureChEMBL SCHEMBL15681
ZINC ZINC000001532046

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