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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2179096
CHEMBL2179096
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C23H29N5O2

Additional synonyms for CHEMBL2179096 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC[C@@H]1CN(Cc2ccccc2)C[C@H]1C3=Nc4c(cnn4C5CCOCC5)C(=O)N3
Standard InChI InChI=1S/C23H29N5O2/c1-2-17-14-27(13-16-6-4-3-5-7-16)15-20(1 ...
Download InChI
Standard InChI Key BRMLQSDHYPTXMV-YLJYHZDGSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2179096

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
407.5 407.2321 2.11 5 71.75 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 7 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.38 - 1.93 .59 2 30 0.82

Structural Alerts

There are no structural alerts for CHEMBL2179096

Compound Cross References

ChemSpider ChemSpider:BRMLQSDHYPTXMV-YLJYHZDGSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2179096



BindingDB 50397848
IBM Patent System A619FF223F84F92CD26A6E56BED4E910
PubChem: Thomson Pharma 56438561
SureChEMBL SCHEMBL1717234
ZINC ZINC000095571677

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