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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL119709
CHEMBL119709
Compound Name IB-MECA
ChEMBL Synonyms IB-MECA
Max Phase 0
Trade Names
Molecular Formula C18H19IN6O4

Additional synonyms for CHEMBL119709 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCc4cccc(I)c4)n ...
Download SMILES
Standard InChI InChI=1S/C18H19IN6O4/c1-20-17(28)14-12(26)13(27)18(29-14)25- ...
Download InChI
Standard InChI Key HUJXGQILHAUCCV-MOROJQBDSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL119709

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
510.3 510.0513 0.41 5 134.42 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
9 4 1 10 4 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.72 3.02 2.7 2.7 3 29 0.36

Structural Alerts

There are 4 structural alerts for CHEMBL119709. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HUJXGQILHAUCCV-MOROJQBDSA-N
PubChem SID: 26752055 SID: 26752056 SID: 56463617 SID: 90341246

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL119709



ACToR 152918-18-8
BindingDB 50118812
ChEBI 73286
DrugBank DB05511
eMolecules 539534
EPA CompTox Dashboard DTXSID50165158
FDA SRS 30679UMI0N
Guide to Pharmacology 422
IBM Patent System E2B539DEF778FAE28942535DFDB03D4C
LINCS LSM-45709
MolPort MolPort-003-941-777
Nikkaji J584.717F
PubChem 123683
PubChem: Drugs of the Future 12014966
PubChem: Thomson Pharma 14884738 14909248
SureChEMBL SCHEMBL465039
ZINC ZINC000003811810

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