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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2436978
CHEMBL2436978
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C27H27N5

Additional synonyms for CHEMBL2436978 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1CCN(Cc2ccc(cc2)c3cnc4[nH]cc(c5ccc6[nH]ccc6c5)c4c3)CC1
Standard InChI InChI=1S/C27H27N5/c1-31-10-12-32(13-11-31)18-19-2-4-20(5-3-1 ...
Download InChI
Standard InChI Key QKKIWEILHCXECO-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2436978

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
421.6 421.2266 5.13 4 50.95 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 1 5 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.49 7.57 3.39 2.95 5 32 0.42

Structural Alerts

There are no structural alerts for CHEMBL2436978

Compound Cross References

ChemSpider ChemSpider:QKKIWEILHCXECO-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2436978



BindingDB 50441567
Guide to Pharmacology 8106
IBM Patent System AD832C76617C4A92F951DBE949FF19F1
MolPort MolPort-035-789-711
Nikkaji J3.251.197J
PubChem 54764565
PubChem: Thomson Pharma 131528782
SureChEMBL SCHEMBL722076
ZINC ZINC000068243575

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