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EBI Databases Small Molecules ChEMBL Database CHEMBL2041010

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2041010
CHEMBL2041010
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C30H28N6O5S

Additional synonyms for CHEMBL2041010 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(ncn1)N2C(=O)N(C(=O)C23CCN(Cc4ncccc4C)CC3)c5ccc(cc5)c6 ...
Download SMILES
Standard InChI InChI=1S/C30H28N6O5S/c1-19-4-3-13-31-22(19)17-34-14-11-30(12 ...
Download InChI
Standard InChI Key KICDUIMXMCSVGI-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2041010

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
584.7 584.1842 4.62 7 129.06 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
9 1 1 11 1 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.53 6.93 4.93 2.03 4 42 0.31

Structural Alerts

There are 1 structural alerts for CHEMBL2041010. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KICDUIMXMCSVGI-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2041010



BindingDB 50385826
PubChem 57387282
PubChem: Thomson Pharma 136917290
ZINC ZINC000084706081

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