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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL513147
CHEMBL513147
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C25H22N6

Additional synonyms for CHEMBL513147 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C1CN(CCN1)c2ccc(cc2)c3cnc4c(cnn4c3)c5ccnc6ccccc56
Standard InChI InChI=1S/C25H22N6/c1-2-4-24-22(3-1)21(9-10-27-24)23-16-29-31 ...
Download InChI
Standard InChI Key CDOVNWNANFFLFJ-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL513147

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
406.5 406.1906 4.02 3 58.35 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 1 0 6 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.79 1.31 .09 5 31 0.49

Structural Alerts

There are no structural alerts for CHEMBL513147

Compound Cross References

ChemSpider ChemSpider:CDOVNWNANFFLFJ-UHFFFAOYSA-N
PubChem SID: 124955472

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL513147



BindingDB 50262079
ChEBI 91387
eMolecules 36516874
EPA CompTox Dashboard DTXSID30147553
FDA SRS W69H5YQU9O
LINCS LSM-1115
MolPort MolPort-023-293-498
Nikkaji J2.864.212A
PDBe LDN
PubChem 25195294
PubChem: Thomson Pharma 57304140
Selleck ldn193189
SureChEMBL SCHEMBL456393
ZINC ZINC000040880920

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