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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1994715
CHEMBL1994715
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C29H29N3O3

Additional synonyms for CHEMBL1994715 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1=C(C(C(=C(C)N1)C(=O)NCc2ccccc2)c3ccccc3O)C(=O)NCc4ccccc4
Standard InChI InChI=1S/C29H29N3O3/c1-19-25(28(34)30-17-21-11-5-3-6-12-21)2 ...
Download InChI
Standard InChI Key PRKINNFKLDCIEL-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1994715

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
467.6 467.2209 4.26 7 90.46 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.72 2.73 3.02 3.02 3 35 0.42

Structural Alerts

There are 1 structural alerts for CHEMBL1994715. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PRKINNFKLDCIEL-UHFFFAOYSA-N
PubChem SID: 497362

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1994715



PubChem 366469
ZINC ZINC000031830008

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