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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1721043
CHEMBL1721043
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H21FN2O3

Additional synonyms for CHEMBL1721043 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(CN(CC=C)C(=O)c2cc3cc(F)ccc3[nH]2)cc1OC
Standard InChI InChI=1S/C21H21FN2O3/c1-4-9-24(13-14-5-8-19(26-2)20(10-14)27 ...
Download InChI
Standard InChI Key AURMBBGDFUOYKN-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1721043

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
368.4 368.1536 4.15 7 54.56 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.38 3.38 3 27 0.64

Structural Alerts

There are 3 structural alerts for CHEMBL1721043. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:AURMBBGDFUOYKN-UHFFFAOYSA-N
PubChem SID: 49667331

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1721043



eMolecules 4712172
Mcule MCULE-7169971314
MolPort MolPort-002-655-106
PubChem 4896919
ZINC ZINC000005346047

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