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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2031172
CHEMBL2031172
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C27H27Cl2N3O4

Additional synonyms for CHEMBL2031172 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)[C@H](Cc1ccc(OCCc2cccc(NCC3CC3)n2)cc1)NC(=O)c4c(Cl)ccc ...
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Standard InChI InChI=1S/C27H27Cl2N3O4/c28-21-4-2-5-22(29)25(21)26(33)32-23( ...
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Standard InChI Key JIYOXFLRVUFAQT-QHCPKHFHSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2031172

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
528.4 527.1379 5.26 12 100.55 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 3 2 7 3 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3 6.41 4.73 1.42 3 36 0.3

Structural Alerts

There are no structural alerts for CHEMBL2031172

Compound Cross References

ChemSpider ChemSpider:JIYOXFLRVUFAQT-QHCPKHFHSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2031172



BindingDB 50383875
IBM Patent System 421061D833E32E60659D5EF6549BFEA7
PubChem 59665328
SureChEMBL SCHEMBL4923869
ZINC ZINC000084654771

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