ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL369744
CHEMBL369744
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C20H25IN8O4

Additional synonyms for CHEMBL369744 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CNCC(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCc4ccc(N)c( ...
Download SMILES
Standard InChI InChI=1S/C20H25IN8O4/c1-23-7-14(30)24-6-13-16(31)17(32)20(33 ...
Download InChI
Standard InChI Key MMPIAYILYIQDTG-AEVYOOLXSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL369744

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
568.4 568.1043 -0.42 8 172.47 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
11 6 3 12 7 3


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.11 8.41 .73 -.32 3 33 0.15

Structural Alerts

There are 8 structural alerts for CHEMBL369744. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MMPIAYILYIQDTG-AEVYOOLXSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL369744



BindingDB 50118800
PubChem 44387284
ZINC ZINC000028115217

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