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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL66885
CHEMBL66885
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H18Cl2N4

Additional synonyms for CHEMBL66885 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Clc1ccc2c(NCCCNc3ccnc4cc(Cl)ccc34)ccnc2c1
Standard InChI InChI=1S/C21H18Cl2N4/c22-14-2-4-16-18(6-10-26-20(16)12-14)24 ...
Download InChI
Standard InChI Key QOILDLCYEKYVRJ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL66885

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
397.3 396.0909 6 6 49.84 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 1 4 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 6.73 4.81 4.73 4 27 0.39

Structural Alerts

There are 1 structural alerts for CHEMBL66885. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:QOILDLCYEKYVRJ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL66885



IBM Patent System FDAA30ABD8A0AE54E2B2375DF6484ADD
Nikkaji J485.623F
PubChem 44307558
ZINC ZINC000026257937

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