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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1304687
CHEMBL1304687
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H13ClN4O2S

Additional synonyms for CHEMBL1304687 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CSc1nc2N(C)C(=O)NC(=O)c2n1Cc3ccc(Cl)cc3
Standard InChI InChI=1S/C14H13ClN4O2S/c1-18-11-10(12(20)17-13(18)21)19(14(1 ...
Download InChI
Standard InChI Key VZCMJXMQPOJJKU-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1304687

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
336.8 336.0448 1.85 3 72.68 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 1 0 6 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.3 - 2.51 2.51 3 22 0.74

Structural Alerts

There are no structural alerts for CHEMBL1304687

Compound Cross References

ChemSpider ChemSpider:VZCMJXMQPOJJKU-UHFFFAOYSA-N
PubChem SID: 49642029

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1304687



BindingDB 80307
eMolecules 620969
Mcule MCULE-2480400400
MolPort MolPort-000-811-440 MolPort-001-833-703
PubChem 749443
ZINC ZINC000000196739

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