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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL386051
CHEMBL386051
Compound Name
ChEMBL Synonyms PD-0173955 | PD-17395
Max Phase 0
Trade Names
Molecular Formula C21H16Cl2N4OS

Additional synonyms for CHEMBL386051 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CSc1cccc(Nc2ncc3C=C(C(=O)N(C)c3n2)c4c(Cl)cccc4Cl)c1
Standard InChI InChI=1S/C21H16Cl2N4OS/c1-27-19-12(9-15(20(27)28)18-16(22)7- ...
Download InChI
Standard InChI Key VAARYSWULJUGST-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL386051

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
443.4 442.0422 5.77 4 59.81 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 1 1 5 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 3.18 4.99 4.99 4 29 0.41

Structural Alerts

There are 1 structural alerts for CHEMBL386051. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VAARYSWULJUGST-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL386051



BindingDB 6568
Brenda 135569
ChEBI 49791
DrugBank DB02567
eMolecules 31507558
EPA CompTox Dashboard DTXSID90332241
Guide to Pharmacology 5699
IBM Patent System 0FE16E0769F59872D77051236D82835F
MolPort MolPort-006-168-472
Nikkaji J1.243.354I
PDBe P17
PubChem 447077
PubChem: Thomson Pharma 14808210
SureChEMBL SCHEMBL256712
ZINC ZINC000002047743

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