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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2336238
CHEMBL2336238
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H19N5O2

Additional synonyms for CHEMBL2336238 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cccc(c1)n2nnc(C3CC3)c2C(=O)N(C)c4ccc(cc4)C#N
Standard InChI InChI=1S/C21H19N5O2/c1-25(16-10-6-14(13-22)7-11-16)21(27)20- ...
Download InChI
Standard InChI Key OCPRKHMINMQDBA-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2336238

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
373.4 373.1539 3.3 5 84.04 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
- - 2.83 2.83 3 28 0.69

Structural Alerts

There are no structural alerts for CHEMBL2336238

Compound Cross References

ChemSpider ChemSpider:OCPRKHMINMQDBA-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2336238



BindingDB 50429121
Nikkaji J3.225.560D
PubChem 71718878
ZINC ZINC000095589932

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