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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL277619
CHEMBL277619
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C25H29N5O2

Additional synonyms for CHEMBL277619 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)CCC\C=C(/c1ccc(N\C(=N/C2CCCCC2)\NC#N)cc1)\c3cccnc3
Standard InChI InChI=1S/C25H29N5O2/c26-18-28-25(29-21-8-2-1-3-9-21)30-22-14 ...
Download InChI
Standard InChI Key KSBITYJDPRHPMG-AUEPDCJTSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL277619

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
431.5 431.2321 4.94 8 110.4 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 3 0 7 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.66 5.25 4.5 1.82 2 32 0.18

Structural Alerts

There are 8 structural alerts for CHEMBL277619. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KSBITYJDPRHPMG-AUEPDCJTSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL277619



PubChem 10717572
PubChem: Thomson Pharma 15752752
SureChEMBL SCHEMBL9002168
ZINC ZINC000013796578

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