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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1513993
CHEMBL1513993
Compound Name
ChEMBL Synonyms BAY-736691
Max Phase 0
Trade Names
Molecular Formula C15H12ClF3N4O

Additional synonyms for CHEMBL1513993 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@H](CC1=Nc2c(cnn2c3ccccc3Cl)C(=O)N1)C(F)(F)F
Standard InChI InChI=1S/C15H12ClF3N4O/c1-8(15(17,18)19)6-12-21-13-9(14(24)2 ...
Download InChI
Standard InChI Key FFPXPXOAFQCNBS-MRVPVSSYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1513993

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
356.7 356.0652 3.58 4 59.28 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.95 - 2.98 2.88 2 24 0.91

Structural Alerts

There are 1 structural alerts for CHEMBL1513993. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:FFPXPXOAFQCNBS-MRVPVSSYSA-N
PubChem SID: 29217503
Wikipedia BAY_73-6691

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1513993



BindingDB 50041010
Brenda 18051 147239
eMolecules 26754726
FDA SRS 80ZTV3INTW
IBM Patent System 87B87ECAA96E0C7406E154EBA40B4CB7
PDBe PDB
PubChem: Thomson Pharma 99289644
SureChEMBL SCHEMBL534220
ZINC ZINC000013829341

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