ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL326702
CHEMBL326702
Compound Name
ChEMBL Synonyms ABT-866
Max Phase 0
Trade Names
Molecular Formula C12H15N3O2S

Additional synonyms for CHEMBL326702 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCS(=O)(=O)Nc1cccc(Cc2c[nH]cn2)c1
Standard InChI InChI=1S/C12H15N3O2S/c1-2-18(16,17)15-11-5-3-4-10(6-11)7-12- ...
Download InChI
Standard InChI Key ROUIPNDCVDWYEH-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL326702

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
265.3 265.0885 0.96 5 83.22 NEUTRAL


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
9.08 7.01 1.28 1.05 2 18 0.84

Structural Alerts

There are 1 structural alerts for CHEMBL326702. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ROUIPNDCVDWYEH-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL326702



BindingDB 50118705
FDA SRS P7JGJ12E1W
IBM Patent System 4B3D6CC9FDA8D45BF8B87593D2133E6E
PubChem 9838192
PubChem: Thomson Pharma 14799109
SureChEMBL SCHEMBL5612868
ZINC ZINC000000008784

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