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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL516977
CHEMBL516977
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C20H18N4O3

Additional synonyms for CHEMBL516977 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1(C)Oc2ccc(cc2[C@@H](NC3=NC(=O)c4ccccc4N3)[C@@H]1O)C#N
Standard InChI InChI=1S/C20H18N4O3/c1-20(2)17(25)16(13-9-11(10-21)7-8-15(13 ...
Download InChI
Standard InChI Key LMYRBYPKJWRLSB-SJORKVTESA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL516977

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
362.4 362.1379 2.19 2 106.73 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 3 0 7 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.13 2.2 3.21 3.21 2 27 0.75

Structural Alerts

There are no structural alerts for CHEMBL516977

Compound Cross References

ChemSpider ChemSpider:LMYRBYPKJWRLSB-SJORKVTESA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL516977



BindingDB 50247775
PubChem 44564291
SureChEMBL SCHEMBL10265882
ZINC ZINC000040392032

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