ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1945559
CHEMBL1945559
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H16Cl2N4O

Additional synonyms for CHEMBL1945559 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cn1c2C(=O)NC3(CCNCC3)C(C#N)c2c4ccc(Cl)c(Cl)c14
Standard InChI InChI=1S/C17H16Cl2N4O/c1-23-14-9(2-3-11(18)13(14)19)12-10(8- ...
Download InChI
Standard InChI Key OWAWOKKHZNRHGV-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1945559

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
363.2 362.0701 2.23 0 69.84 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.6 9.57 2.94 .77 2 24 0.75

Structural Alerts

There are no structural alerts for CHEMBL1945559

Compound Cross References

ChemSpider ChemSpider:OWAWOKKHZNRHGV-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1945559



BindingDB 50363167
Guide to Pharmacology 8156
PubChem 54613583
PubChem: Thomson Pharma 135648482

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