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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL44992
CHEMBL44992
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C23H35N5O2

Additional synonyms for CHEMBL44992 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(CCN1C(=O)CC2(CCCC2)CC1=O)CN3CCN(CC3)c4ncccn4
Standard InChI InChI=1S/C23H35N5O2/c1-22(2,18-26-12-14-27(15-13-26)21-24-9- ...
Download InChI
Standard InChI Key CNIFISUXMKMCGE-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL44992

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
413.6 413.2791 2.72 6 69.64 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 0 0 7 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.09 2.36 1.79 1 30 0.67

Structural Alerts

There are 3 structural alerts for CHEMBL44992. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:CNIFISUXMKMCGE-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL44992



BindingDB 50142634
PubChem 44292505
ZINC ZINC000029404120

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