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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL91604
CHEMBL91604
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C18H25BrN4O4

Additional synonyms for CHEMBL91604 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCN1C(=O)N(CC(C)OC(=O)CBr)c2[nH]c(nc2C1=O)C3CCCC3
Standard InChI InChI=1S/C18H25BrN4O4/c1-3-8-22-17(25)14-16(21-15(20-14)12-6 ...
Download InChI
Standard InChI Key LTYRNKXCUTXKGC-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL91604

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
441.3 440.1059 2.28 7 98.98 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 1 0 8 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.36 1.89 3.38 3.33 2 27 0.53

Structural Alerts

There are 15 structural alerts for CHEMBL91604. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LTYRNKXCUTXKGC-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL91604



BindingDB 50039697
Nikkaji J602.086K
PubChem 10411021
PubChem: Thomson Pharma 15428634

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