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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2094201
CHEMBL2094201
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H15Cl2N3O

Additional synonyms for CHEMBL2094201 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1n[nH]c(C)c1CC(=O)NCc2c(Cl)cccc2Cl
Standard InChI InChI=1S/C14H15Cl2N3O/c1-8-10(9(2)19-18-8)6-14(20)17-7-11-12 ...
Download InChI
Standard InChI Key YWBXKOBRZVULLO-UHFFFAOYSA-N

Sources

  • Deposited Supplementary Bioactivity Data

Alternate Forms of Compound in ChEMBL


CHEMBL2094201

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
312.2 311.0592 3.19 4 57.78 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 3.73 2.79 2.79 2 20 0.91

Structural Alerts

There are no structural alerts for CHEMBL2094201

Compound Cross References

ChemSpider ChemSpider:YWBXKOBRZVULLO-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2094201



IBM Patent System 623033CF00757F7DC2E6F0C1F1C4047F
PubChem 23654662
PubChem: Thomson Pharma 46526939
SureChEMBL SCHEMBL3407652

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