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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL473495
CHEMBL473495
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C25H29N3O4

Additional synonyms for CHEMBL473495 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)Oc1cc(ccc1C(=O)O)c2ccc(CCNC[C@H](O)c3cnccc3N)cc2
Standard InChI InChI=1S/C25H29N3O4/c1-16(2)32-24-13-19(7-8-20(24)25(30)31)1 ...
Download InChI
Standard InChI Key TUOIPGVSFPQWOA-QHCPKHFHSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL473495

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
435.5 435.2158 3.68 10 117.7 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 4 0 7 5 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.23 8.73 2.39 -.58 3 32 0.36

Structural Alerts

There are 2 structural alerts for CHEMBL473495. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:TUOIPGVSFPQWOA-QHCPKHFHSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL473495



BindingDB 50277525
PubChem 44591506
ZINC ZINC000040914437

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