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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1098938
CHEMBL1098938
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C24H27N7O3

Additional synonyms for CHEMBL1098938 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCn1c(nc2c(nc(OC[C@H](N)Cc3ccccc3)cc12)C#CC(C)(C)O)c4nonc4N
Standard InChI InChI=1S/C24H27N7O3/c1-4-31-18-13-19(33-14-16(25)12-15-8-6-5 ...
Download InChI
Standard InChI Key YFXZFROOGCONFB-MRXNPFEDSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1098938

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
461.5 461.2175 2.15 7 151.13 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
10 3 0 10 5 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.11 6.8 2.6 2.54 4 34 0.35

Structural Alerts

There are 2 structural alerts for CHEMBL1098938. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YFXZFROOGCONFB-MRXNPFEDSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1098938



BindingDB 50316183
IBM Patent System C1E287F51A7C3DEBD480348579819636
PDBe G96
PubChem 11857236
PubChem: Thomson Pharma 17169967
SureChEMBL SCHEMBL4595235
ZINC ZINC000034285194

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