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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL401251
CHEMBL401251
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C23H23N3O3

Additional synonyms for CHEMBL401251 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COCCOc1cc2ncc(C#N)c(N[C@@H]3C[C@H]3c4ccccc4)c2cc1OC
Standard InChI InChI=1S/C23H23N3O3/c1-27-8-9-29-22-12-19-18(11-21(22)28-2)2 ...
Download InChI
Standard InChI Key HUVCXVMEQIZCIY-FXAWDEMLSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL401251

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
389.5 389.1739 4.11 8 76.4 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 1 0 6 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 4.98 4.05 4.05 3 29 0.58

Structural Alerts

There are 1 structural alerts for CHEMBL401251. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HUVCXVMEQIZCIY-FXAWDEMLSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL401251



BindingDB 50221517
PubChem 44442737
ZINC ZINC000028952917

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