ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL136800
CHEMBL136800
Compound Name
ChEMBL Synonyms CX-516
Max Phase 0
Trade Names
Molecular Formula C14H15N3O

Additional synonyms for CHEMBL136800 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C(N1CCCCC1)c2ccc3nccnc3c2
Standard InChI InChI=1S/C14H15N3O/c18-14(17-8-2-1-3-9-17)11-4-5-12-13(10-11 ...
Download InChI
Standard InChI Key ANDGGVOPIJEHOF-UHFFFAOYSA-N

Alternate Forms of Compound in ChEMBL


CHEMBL136800

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 1.63 1 46.09 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 0 0 4 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- .5 1.58 1.58 2 18 0.76

Structural Alerts

There are no structural alerts for CHEMBL136800

Compound Cross References

ChemSpider ChemSpider:ANDGGVOPIJEHOF-UHFFFAOYSA-N
Wikipedia CX-516

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL136800



ACToR 154235-83-3
BindingDB 50094009
ChEBI 34605
eMolecules 8807427
EPA CompTox Dashboard DTXSID70165574
FDA SRS Z5QU38B4V9
Guide to Pharmacology 4165
IBM Patent System 5F5FDC9E728BA3165963AF555D75AFA4
KEGG Ligand C13675
MolPort MolPort-005-942-523
Nikkaji J759.933A
PDBe CX5
PubChem 148184
PubChem: Drugs of the Future 99431536
PubChem: Thomson Pharma 14823193
SureChEMBL SCHEMBL194605
ZINC ZINC00006489

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