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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1581770
CHEMBL1581770
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H15N3O

Additional synonyms for CHEMBL1581770 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=O)c1ccc(Nc2nc(C)cc(C)n2)cc1
Standard InChI InChI=1S/C14H15N3O/c1-9-8-10(2)16-14(15-9)17-13-6-4-12(5-7-1 ...
Download InChI
Standard InChI Key KFRUEQDRNCSEGM-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1581770

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
241.3 241.1215 3.04 3 54.88 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 3.18 2.4 2.4 2 18 0.84

Structural Alerts

There are 1 structural alerts for CHEMBL1581770. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KFRUEQDRNCSEGM-UHFFFAOYSA-N
PubChem SID: 49641639

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1581770



ChEBI 109599
eMolecules 1512955
LINCS LSM-21027
Mcule MCULE-7790279333
MolPort MolPort-002-014-951
PubChem 734484
ZINC ZINC000000150123

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