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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL197059
CHEMBL197059
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H21N5O2

Additional synonyms for CHEMBL197059 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES N#Cc1ccc2[nH]nc(NC3CCN(Cc4ccc5OCOc5c4)CC3)c2c1
Standard InChI InChI=1S/C21H21N5O2/c22-11-14-1-3-18-17(9-14)21(25-24-18)23- ...
Download InChI
Standard InChI Key ROVVFMMVPKOMBY-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL197059

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
375.4 375.1695 3.24 4 86.2 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 2 0 7 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.87 7.96 4.27 3.67 3 28 0.73

Structural Alerts

There are no structural alerts for CHEMBL197059

Compound Cross References

ChemSpider ChemSpider:ROVVFMMVPKOMBY-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL197059



BindingDB 50174910
PubChem 44405487
ZINC ZINC000028529565

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