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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL49284
CHEMBL49284
Compound Name
ChEMBL Synonyms AGN-192172
Max Phase 0
Trade Names
Molecular Formula C12H17N5

Additional synonyms for CHEMBL49284 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1c(NC2=NCCN2)ccc3NCCNc13
Standard InChI InChI=1S/C12H17N5/c1-8-9(17-12-15-6-7-16-12)2-3-10-11(8)14-5 ...
Download InChI
Standard InChI Key PGOVKWAJCVAZNG-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL49284

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
231.3 231.1484 1.2 1 60.48 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.03 1.16 -.44 1 17 0.59

Structural Alerts

There are no structural alerts for CHEMBL49284

Compound Cross References

ChemSpider ChemSpider:PGOVKWAJCVAZNG-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL49284



BindingDB 50052881
IBM Patent System 9AA8C1ED879A339B23F96E3302D8D90E
Nikkaji J775.071D
PubChem 9816048
PubChem: Thomson Pharma 14773829 15196214
ZINC ZINC000013757898

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