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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3309644
CHEMBL3309644
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H18N4O

Additional synonyms for CHEMBL3309644 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN(C)CCCNc1ccc2nc(N)oc2c1
Standard InChI InChI=1S/C12H18N4O/c1-16(2)7-3-6-14-9-4-5-10-11(8-9)17-12(13 ...
Download InChI
Standard InChI Key XVWYIPNYPRXMJI-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3309644

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
234.3 234.1481 1.77 5 67.32 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 5 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.51 1.19 -.94 2 17 0.77

Structural Alerts

There are 2 structural alerts for CHEMBL3309644. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XVWYIPNYPRXMJI-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3309644



PubChem 118705992
ZINC ZINC000299840525

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