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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL403140
CHEMBL403140
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H14ClN3OS

Additional synonyms for CHEMBL403140 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCNc1ncc(s1)C(=O)Nc2c(C)cccc2Cl
Standard InChI InChI=1S/C13H14ClN3OS/c1-3-15-13-16-7-10(19-13)12(18)17-11-8 ...
Download InChI
Standard InChI Key BMPGTXGFJHNBIY-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL403140

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
295.8 295.0546 3.79 4 54.02 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.31 3.42 2.31 2.31 2 19 0.9

Structural Alerts

There are 1 structural alerts for CHEMBL403140. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:BMPGTXGFJHNBIY-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL403140



BindingDB 50236493
Brenda 69746
PubChem 44447909
ZINC ZINC000029041370

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