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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL18699
CHEMBL18699
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C25H21N5O3

Additional synonyms for CHEMBL18699 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C(Oc1ccc(OCc2ccccc2OCc3nn[nH]n3)cc1)c4ccc5ccccc5n4
Standard InChI InChI=1S/C25H21N5O3/c1-3-7-23-18(5-1)9-10-20(26-23)16-32-22- ...
Download InChI
Standard InChI Key MIYCVNSXYWJAQH-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL18699

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
439.5 439.1644 4.48 9 95.04 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 1 0 8 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.21 3.88 1.75 -.23 5 33 0.36

Structural Alerts

There are no structural alerts for CHEMBL18699

Compound Cross References

ChemSpider ChemSpider:MIYCVNSXYWJAQH-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL18699



BindingDB 50013556
IBM Patent System 38D6683ED7BD809A8F9ADBA84E48D1E2
Nikkaji J291.872B
PubChem 15015283
SureChEMBL SCHEMBL6089752
ZINC ZINC000028219474

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