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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL127930
CHEMBL127930
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C19H19N3

Additional synonyms for CHEMBL127930 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C(N1CCC(=CC1)c2ccccc2)c3nc4ccccc4[nH]3
Standard InChI InChI=1S/C19H19N3/c1-2-6-15(7-3-1)16-10-12-22(13-11-16)14-19 ...
Download InChI
Standard InChI Key DZNZGCABZHIRPU-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL127930

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
289.4 289.1579 3.85 3 31.92 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.67 6.13 3.87 3.81 3 22 0.79

Structural Alerts

There are no structural alerts for CHEMBL127930

Compound Cross References

ChemSpider ChemSpider:DZNZGCABZHIRPU-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL127930



BindingDB 50150149
eMolecules 13567038
EPA CompTox Dashboard DTXSID80431656
IBM Patent System 5000F3E82D9B96A7D2E54CE1BFD5ED0C
Mcule MCULE-2188717862
MolPort MolPort-005-608-645
PubChem 9838927
PubChem: Thomson Pharma 14800025
SureChEMBL SCHEMBL1388197
ZINC ZINC000052716466

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