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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL416338
CHEMBL416338
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H17N5O

Additional synonyms for CHEMBL416338 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C(CCCc1c[nH]cn1)NCCc2c[nH]cn2
Standard InChI InChI=1S/C12H17N5O/c18-12(3-1-2-10-6-13-8-16-10)15-5-4-11-7- ...
Download InChI
Standard InChI Key LZMLLTDNTHEXCT-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL416338

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
247.3 247.1433 0.81 7 86.46 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 3 0 6 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.48 -.49 -1.32 2 18 0.68

Structural Alerts

There are 1 structural alerts for CHEMBL416338. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LZMLLTDNTHEXCT-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL416338



BindingDB 50406099
Nikkaji J271.386A
PubChem 10263997
PubChem: Thomson Pharma 15268265
ZINC ZINC000038436823

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