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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2172308
CHEMBL2172308
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C33H44FN5O3

Additional synonyms for CHEMBL2172308 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)NC(=O)[C@@H]1CC[C@@H](CC1)N2\C(=N\C(=O)c3ccc(F)cc3)\Nc4 ...
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Standard InChI InChI=1S/C33H44FN5O3/c1-21(2)35-30(40)24-8-12-27(13-9-24)39- ...
Download InChI
Standard InChI Key WSTUJEXAPHIEIM-FEGDYQJNSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2172308

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
577.8 577.3428 5.09 7 102.72 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 3 2 8 3 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.01 4.91 3.2 3 42 0.36

Structural Alerts

There are 1 structural alerts for CHEMBL2172308. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WSTUJEXAPHIEIM-FEGDYQJNSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2172308



BindingDB 50396243
FDA SRS Z8A6022P3J
MolPort MolPort-046-423-224 MolPort-046-163-441
PDBe 0UV
PubChem: Thomson Pharma 144202148
SureChEMBL SCHEMBL573248

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