ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL365440
CHEMBL365440
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C27H37N5O2

Additional synonyms for CHEMBL365440 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCc1c(OCCCCOc2ccc(cc2)c3nn[nH]n3)ccc4N(CC(C)(C)C)CCc14
Standard InChI InChI=1S/C27H37N5O2/c1-5-8-23-22-15-16-32(19-27(2,3)4)24(22) ...
Download InChI
Standard InChI Key VTODOCUPFWEJSA-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL365440

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
463.6 463.2947 5.47 11 76.16 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 1 1 7 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.68 5.67 8 6.07 3 34 0.38

Structural Alerts

There are 3 structural alerts for CHEMBL365440. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VTODOCUPFWEJSA-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL365440



BindingDB 50170315
IBM Patent System 44BA48173F53B1ECB1451F357894839F
PubChem 11950744
PubChem: Thomson Pharma 17392110
SureChEMBL SCHEMBL1998353
ZINC ZINC000028455616

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