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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2163404
CHEMBL2163404
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C27H29F2N9O2S

Additional synonyms for CHEMBL2163404 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@H](C4)C(=O)N5CCC(F)(F)C5)cc ...
Download SMILES
Standard InChI InChI=1S/C27H29F2N9O2S/c1-17-13-22(34-33-17)31-24-21-3-2-10- ...
Download InChI
Standard InChI Key KAQWYRBKYUAJGJ-GOSISDBHSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2163404

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
581.7 581.2133 3.78 8 123.55 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
9 3 1 11 3 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.37 6.9 2.82 2.69 4 41 0.29

Structural Alerts

There are no structural alerts for CHEMBL2163404

Compound Cross References

ChemSpider ChemSpider:KAQWYRBKYUAJGJ-GOSISDBHSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2163404



BindingDB 50394785
PubChem 57384257
PubChem: Thomson Pharma 136914099
ZINC ZINC000095556864

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