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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3309640
CHEMBL3309640
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H18N4O

Additional synonyms for CHEMBL3309640 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN(C)CCCNc1oc2c(N)cccc2n1
Standard InChI InChI=1S/C12H18N4O/c1-16(2)8-4-7-14-12-15-10-6-3-5-9(13)11(1 ...
Download InChI
Standard InChI Key TVSLJMLNPKMUOX-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3309640

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
- 9.47 1.08 -.98 2 17 0.61

Structural Alerts

There are 4 structural alerts for CHEMBL3309640. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:TVSLJMLNPKMUOX-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3309640



PubChem 118705991
ZINC ZINC000299839754

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