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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL389051
CHEMBL389051
Compound Name
ChEMBL Synonyms CB-3717
Max Phase 0
Trade Names
Molecular Formula C24H23N5O6

Additional synonyms for CHEMBL389051 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NC1=NC(=O)c2cc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O) ...
Download SMILES
Standard InChI InChI=1S/C24H23N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)2 ...
Download InChI
Standard InChI Key LTKHPMDRMUCUEB-IBGZPJMESA-N

Sources

  • GSK Malaria Screening
  • Scientific Literature
  • St Jude Leishmania Screening

Alternate Forms of Compound in ChEMBL


CHEMBL389051

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
477.5 477.1648 1.19 10 178.71 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 5 0 11 6 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.46 3.1 1.16 -3.58 3 35 0.27

Structural Alerts

There are 4 structural alerts for CHEMBL389051. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LTKHPMDRMUCUEB-IBGZPJMESA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL389051



BindingDB 18771
ChEBI 3258
DrugBank DB03541
IBM Patent System 9BFF2049E3201B141DC177E2503EDA13
KEGG Ligand C11737
Nikkaji J22.095G
PDBe CB3
PubChem 443388
SureChEMBL SCHEMBL6579718
ZINC ZINC000008655373

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