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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL444092
CHEMBL444092
Compound Name MICROCYSTIN-LR
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C49H74N10O12

Additional synonyms for CHEMBL444092 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CO[C@@H](Cc1ccccc1)[C@@H](C)\C=C(/C)\C=C\[C@@H]2NC(=O)[C@H]( ...
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Standard InChI InChI=1S/C49H74N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30( ...
Download InChI
Standard InChI Key ZYZCGGRZINLQBL-GWRQVWKTSA-N

Structural Alerts

There are 13 structural alerts for CHEMBL444092. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL444092

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
995.2 994.5488 1.18 16 340.63 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
13 11 3 22 12 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.03 13.35 2.35 -1.15 1 71 0.04

Compound Cross References

ChemSpider ChemSpider:ZYZCGGRZINLQBL-GWRQVWKTSA-N
Wikipedia Microcystin-LR

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL444092



BindingDB 50061067
ChEBI 6925
eMolecules 26754757
FDA SRS EQ8332842Y
Guide to Pharmacology 4735
KEGG Ligand C05371
Nikkaji J356.013I
PubChem 445434
PubChem: Thomson Pharma 46387103

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