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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2079438
CHEMBL2079438
Compound Name
ChEMBL Synonyms (-)-Palau'Amine | (+/-)-Palau'Amine
Max Phase 0
Trade Names
Molecular Formula C17H22ClN9O2

Additional synonyms for CHEMBL2079438 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NC[C@@H]1[C@H]2CN3C(=O)c4cccn4[C@@H]5NC(=N[C@]35[C@@H]2[C@]6 ...
Download SMILES
Standard InChI InChI=1S/C17H22ClN9O2/c18-10-6(4-19)7-5-27-11(28)8-2-1-3-26( ...
Download InChI
Standard InChI Key VYOQBYCIIJYKJA-VORKOXQSSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2079438

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
419.9 419.1585 -1.69 1 172.3 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
9 6 1 11 9 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.99 11.29 3.09 - 1 29 0.29

Structural Alerts

There are 6 structural alerts for CHEMBL2079438. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VYOQBYCIIJYKJA-VORKOXQSSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2079438



EPA CompTox Dashboard DTXSID00745444
FDA SRS 53Z543U79T
Nikkaji J2.467.861J
PubChem 16122048 71308253
PubChem: Thomson Pharma 24769334
ZINC ZINC000035306305

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