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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL441472
CHEMBL441472
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C20H25ClN4O

Additional synonyms for CHEMBL441472 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(C)c1ccc(NC(=O)N2CCN(CC2)c3ncccc3Cl)cc1
Standard InChI InChI=1S/C20H25ClN4O/c1-20(2,3)15-6-8-16(9-7-15)23-19(26)25- ...
Download InChI
Standard InChI Key ROGUAPYLUCHQGK-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL441472

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
372.9 372.1717 4.39 2 48.47 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.95 6.14 4.75 4.74 2 26 0.85

Structural Alerts

There are no structural alerts for CHEMBL441472

Compound Cross References

ChemSpider ChemSpider:ROGUAPYLUCHQGK-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL441472



BindingDB 50133817
eMolecules 1935662
EPA CompTox Dashboard DTXSID90432997
Guide to Pharmacology 2460
IBM Patent System E5821ECF60695DBDCC7FF35E17CD1F64
Mcule MCULE-6176078265
MolPort MolPort-003-983-482
Nikkaji J2.025.877B
PubChem 9929425
PubChem: Thomson Pharma 14902055
SureChEMBL SCHEMBL1269620
ZINC ZINC000027109670

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