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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1465589
CHEMBL1465589
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H9FN2S

Additional synonyms for CHEMBL1465589 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1ncc2CSc3ccc(F)cc3c2n1
Standard InChI InChI=1S/C12H9FN2S/c1-7-14-5-8-6-16-11-3-2-9(13)4-10(11)12(8 ...
Download InChI
Standard InChI Key RDRLRKJBABMERQ-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1465589

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
232.3 232.047 3.2 0 25.78 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 1.13 2.45 2.45 2 16 0.7

Structural Alerts

There are no structural alerts for CHEMBL1465589

Compound Cross References

ChemSpider ChemSpider:RDRLRKJBABMERQ-UHFFFAOYSA-N
PubChem SID: 49734223

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1465589



eMolecules 5794074
Mcule MCULE-8105704894
MolPort MolPort-002-922-001
PubChem 2741245
ZINC ZINC000000111263

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