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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1173599
CHEMBL1173599
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H18N2O2

Additional synonyms for CHEMBL1173599 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1NC(C)(C)COC1(O)c2cccnc2
Standard InChI InChI=1S/C12H18N2O2/c1-9-12(15,10-5-4-6-13-7-10)16-8-11(2,3) ...
Download InChI
Standard InChI Key FAQPJNPOZWJWED-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1173599

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
222.3 222.1368 1.01 1 54.38 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.5 7.43 1.93 1.61 1 16 0.74

Structural Alerts

There are no structural alerts for CHEMBL1173599

Compound Cross References

ChemSpider ChemSpider:FAQPJNPOZWJWED-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1173599



BindingDB 50322509
PubChem 49799236
SureChEMBL SCHEMBL2599164

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