ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2064657
CHEMBL2064657
Compound Name
ChEMBL Synonyms MRS-5698
Max Phase 0
Trade Names
Molecular Formula C28H23ClF2N6O3

Additional synonyms for CHEMBL2064657 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n3cnc4c(NCc5ccc ...
Download SMILES
Standard InChI InChI=1S/C28H23ClF2N6O3/c1-32-27(40)28-11-17(28)22(23(38)24( ...
Download InChI
Standard InChI Key LYLLLJJYBWLGHW-CIZVZKTGSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2064657

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
565 564.1488 2.8 5 125.19 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 4 1 9 4 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.31 .57 4.16 4.15 4 40 0.27

Structural Alerts

There are 1 structural alerts for CHEMBL2064657. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LYLLLJJYBWLGHW-CIZVZKTGSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2064657



BindingDB 50389148
Guide to Pharmacology 8421
MolPort MolPort-035-941-214
PubChem 57523213
PubChem: Thomson Pharma 137280815
SureChEMBL SCHEMBL10322552
ZINC ZINC000084670646

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