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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL75257
CHEMBL75257
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H23N3O

Additional synonyms for CHEMBL75257 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1c(C)c(Nc2ncc[nH]2)c(C)cc1C(C)(C)C
Standard InChI InChI=1S/C16H23N3O/c1-10-9-12(16(3,4)5)14(20-6)11(2)13(10)19 ...
Download InChI
Standard InChI Key AZADEQYOIWOMER-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL75257

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
273.4 273.1841 4.08 3 49.94 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.73 4.18 3.46 2 20 0.89

Structural Alerts

There are 1 structural alerts for CHEMBL75257. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:AZADEQYOIWOMER-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL75257



BindingDB 50055835
IBM Patent System CE15A4BB8ABA0E4575F685902E0DDA81
Nikkaji J805.163A
PubChem 9795515
PubChem: Thomson Pharma 14750647
ZINC ZINC000013760749

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