ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL516625
CHEMBL516625
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C23H21ClF3N3OS

Additional synonyms for CHEMBL516625 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Nc1scc(CN2CCN(CC2)c3ccc(cc3)C(F)(F)F)c1C(=O)c4ccc(Cl)cc4
Standard InChI InChI=1S/C23H21ClF3N3OS/c24-18-5-1-15(2-6-18)21(31)20-16(14- ...
Download InChI
Standard InChI Key PIGHLLPGQFTIDD-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL516625

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
480 479.1046 5.56 5 49.57 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 1 4 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 5.61 4.68 4.68 3 32 0.49

Structural Alerts

There are 3 structural alerts for CHEMBL516625. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PIGHLLPGQFTIDD-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL516625



BindingDB 50253928
IBM Patent System C990AD92DC18F75748B4220E7B57296A
PubChem 25068827
PubChem: Thomson Pharma 56407022
SureChEMBL SCHEMBL1497662
ZINC ZINC000040862442

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