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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL153045
CHEMBL153045
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C22H22N6O2

Additional synonyms for CHEMBL153045 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCn1nc(C)c(C(=O)O)c1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4
Standard InChI InChI=1S/C22H22N6O2/c1-3-12-28-19(20(22(29)30)14(2)25-28)13- ...
Download InChI
Standard InChI Key DAQKOSAHXFQTFV-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL153045

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
402.5 402.1804 3.74 7 109.58 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 2 0 8 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.26 3.4 4.66 .52 4 30 0.49

Structural Alerts

There are no structural alerts for CHEMBL153045

Compound Cross References

ChemSpider ChemSpider:DAQKOSAHXFQTFV-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL153045



IBM Patent System A8644E219972AEFB73020F44E9AD12C5
PubChem 10811102
PubChem: Thomson Pharma 15851177
SureChEMBL SCHEMBL9059055
ZINC ZINC000013760988

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