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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL512206
CHEMBL512206
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C18H18N4O

Additional synonyms for CHEMBL512206 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NC(=N)N\N=C\C1=C(Oc2ccccc2)c3ccccc3CC1
Standard InChI InChI=1S/C18H18N4O/c19-18(20)22-21-12-14-11-10-13-6-4-5-9-16 ...
Download InChI
Standard InChI Key QBFQCTGYUBNAND-CIAFOILYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL512206

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
306.4 306.1481 3.05 5 83.49 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 3 0 5 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.16 3.43 3.28 2 23 0.45

Structural Alerts

There are 8 structural alerts for CHEMBL512206. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:QBFQCTGYUBNAND-CIAFOILYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL512206



PubChem 44588450
ZINC ZINC000040861658

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