ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL382135
CHEMBL382135
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C23H19N5O4

Additional synonyms for CHEMBL382135 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1C(=O)N(C)c2cc([nH]c2C1=O)c3ccc(OCC(=O)Nc4ccc(cc4)C#N)cc3
Standard InChI InChI=1S/C23H19N5O4/c1-27-19-11-18(26-21(19)22(30)28(2)23(27 ...
Download InChI
Standard InChI Key CBNXOSCGWXMGTB-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL382135

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
429.4 429.1437 2.12 5 121.91 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 2 0 9 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.3 - 3.11 3.11 4 32 0.5

Structural Alerts

There are no structural alerts for CHEMBL382135

Compound Cross References

ChemSpider ChemSpider:CBNXOSCGWXMGTB-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL382135



BindingDB 50410663
IBM Patent System 34DE6854738AA3B1909DCEEB19F36AAB
PubChem 11640539
PubChem: Thomson Pharma 16743810
SureChEMBL SCHEMBL6510129
ZINC ZINC000013678777

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