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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1308671
CHEMBL1308671
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H13ClN4O3

Additional synonyms for CHEMBL1308671 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1C(=O)N(C)c2nc(Oc3ccccc3Cl)n(C)c2C1=O
Standard InChI InChI=1S/C14H13ClN4O3/c1-17-10-11(18(2)14(21)19(3)12(10)20)1 ...
Download InChI
Standard InChI Key SHJUDSNNSVCGAB-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1308671

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
320.7 320.0676 1.42 2 71.05 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.86 2.86 3 22 0.72

Structural Alerts

There are no structural alerts for CHEMBL1308671

Compound Cross References

ChemSpider ChemSpider:SHJUDSNNSVCGAB-UHFFFAOYSA-N
PubChem SID: 49671961

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1308671



eMolecules 5846360
Mcule MCULE-7152039000
MolPort MolPort-002-903-059
PubChem 2816255
ZINC ZINC000000159306

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