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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL95523
CHEMBL95523
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H16N4O

Additional synonyms for CHEMBL95523 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CNC(=O)c1ccccc1NCC2=NCCN2
Standard InChI InChI=1S/C12H16N4O/c1-13-12(17)9-4-2-3-5-10(9)16-8-11-14-6-7 ...
Download InChI
Standard InChI Key SPDFYEGKQZMPHC-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL95523

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
232.3 232.1324 0.46 4 65.52 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 3 0 5 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 10.28 1.02 -.94 1 17 0.71

Structural Alerts

There are no structural alerts for CHEMBL95523

Compound Cross References

ChemSpider ChemSpider:SPDFYEGKQZMPHC-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL95523



BindingDB 50421512
IBM Patent System B507E03E16BA4AF7F968392DB6673D1A
Nikkaji J1.634.112F
PubChem 10198532
PubChem: Thomson Pharma 15196229
SureChEMBL SCHEMBL6371044
ZINC ZINC000026725705

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