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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL77959
CHEMBL77959
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C23H23N9

Additional synonyms for CHEMBL77959 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCc1nc(C)n2nc(N)nc2c1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5
Standard InChI InChI=1S/C23H23N9/c1-3-6-20-19(22-26-23(24)29-32(22)14(2)25- ...
Download InChI
Standard InChI Key BTXRCULRNOINGZ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL77959

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
425.5 425.2076 3.41 6 123.56 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 2 0 9 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.23 3.88 5.25 3.27 5 32 0.43

Structural Alerts

There are 1 structural alerts for CHEMBL77959. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:BTXRCULRNOINGZ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL77959



BindingDB 50039364
IBM Patent System 02229952F337F948C0248BDBAE867A10
Nikkaji J606.629A
PubChem 10410148
PubChem: Thomson Pharma 15427719
SureChEMBL SCHEMBL9308038
ZINC ZINC000003786591

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