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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1077739
CHEMBL1077739
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H21ClN4O5

Additional synonyms for CHEMBL1077739 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)C(=O)O.Clc1ccccc1NC(=O)c2cnc3ccc(cn23)C4CCNCC4
Standard InChI InChI=1S/C19H19ClN4O.C2H2O4/c20-15-3-1-2-4-16(15)23-19(25)17 ...
Download InChI
Standard InChI Key ODBJGLKPAQMCJA-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1077739

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
354.8 354.1247 3.71 3 58.43 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.05 9.86 2.93 .56 3 25 0.75

Structural Alerts

There are no structural alerts for CHEMBL1077739

Compound Cross References

ChemSpider ChemSpider:ODBJGLKPAQMCJA-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1077739



MolPort MolPort-039-138-771
PubChem 46882744

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