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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1303511
CHEMBL1303511
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H16N4O2

Additional synonyms for CHEMBL1303511 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(CCNc2cc(O)nc(N)n2)cc1
Standard InChI InChI=1S/C13H16N4O2/c1-19-10-4-2-9(3-5-10)6-7-15-11-8-12(18) ...
Download InChI
Standard InChI Key NGPGNZOMBBGPNW-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1303511

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
260.3 260.1273 1.43 5 93.29 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 3 0 6 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 10.61 2.21 -.24 2 19 0.75

Structural Alerts

There are 1 structural alerts for CHEMBL1303511. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NGPGNZOMBBGPNW-UHFFFAOYSA-N
PubChem SID: 4254598

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1303511



BindingDB 87403
eMolecules 2029926
Mcule MCULE-6969160787
MolPort MolPort-002-273-101
PubChem 1532134
ZINC ZINC000008763109

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