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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1173391
CHEMBL1173391
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H23N3

Additional synonyms for CHEMBL1173391 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C(C1CCN(CC1)c2ccc(cc2)c3ccccc3)c4c[nH]cn4
Standard InChI InChI=1S/C21H23N3/c1-2-4-18(5-3-1)19-6-8-21(9-7-19)24-12-10- ...
Download InChI
Standard InChI Key YQSXEBUURNJWNA-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1173391

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
317.4 317.1892 4.54 4 31.92 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.42 4.18 3.64 3 24 0.77

Structural Alerts

There are no structural alerts for CHEMBL1173391

Compound Cross References

ChemSpider ChemSpider:YQSXEBUURNJWNA-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1173391



BindingDB 50321814
PubChem 49799185
ZINC ZINC000053296160

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