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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL594902
CHEMBL594902
Compound Name
ChEMBL Synonyms MF-438
Max Phase 0
Trade Names
Molecular Formula C19H18F3N5OS

Additional synonyms for CHEMBL594902 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1nnc(s1)c2ccc(nn2)N3CCC(CC3)Oc4ccccc4C(F)(F)F
Standard InChI InChI=1S/C19H18F3N5OS/c1-12-23-26-18(29-12)15-6-7-17(25-24-1 ...
Download InChI
Standard InChI Key NVUJDKDVOZVALT-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL594902

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
421.5 421.1184 4.37 4 64.03 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 0 0 6 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 2.29 4.39 4.39 3 29 0.62

Structural Alerts

There are no structural alerts for CHEMBL594902

Compound Cross References

ChemSpider ChemSpider:NVUJDKDVOZVALT-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL594902



BindingDB 50305768
Brenda 28152
FDA SRS HI3FN320OX
IBM Patent System 308230C01A3B7B1BA4B4E33935352E7C
Nikkaji J3.339.916B
PubChem 16042458
PubChem: Thomson Pharma 24426621
SureChEMBL SCHEMBL4265051

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