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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL248757
CHEMBL248757
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C20H18ClN7O3S

Additional synonyms for CHEMBL248757 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Clc1cc2NC(=O)Nc3cnc(C#N)c(OCCCCOc2cc1NCc4cncs4)n3
Standard InChI InChI=1S/C20H18ClN7O3S/c21-13-5-15-17(6-14(13)24-9-12-8-23-1 ...
Download InChI
Standard InChI Key AZTMYWWWILJAKW-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL248757

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
471.9 471.088 4.27 3 134.08 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
9 3 0 10 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.59 2.99 2.35 2.35 3 32 0.52

Structural Alerts

There are no structural alerts for CHEMBL248757

Compound Cross References

ChemSpider ChemSpider:AZTMYWWWILJAKW-UHFFFAOYSA-N
PubChem SID: 103905151

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL248757



BindingDB 50224883
Guide to Pharmacology 8122
PubChem 44444843
ZINC ZINC000028963230

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