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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2017291
CHEMBL2017291
Compound Name
ChEMBL Synonyms GSK-1210151A
Max Phase 0
Trade Names
Molecular Formula C23H21N5O3

Additional synonyms for CHEMBL2017291 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc2c3N([C@H](C)c4ccccn4)C(=O)Nc3cnc2cc1c5c(C)onc5C
Standard InChI InChI=1S/C23H21N5O3/c1-12-21(14(3)31-27-12)16-9-18-15(10-20( ...
Download InChI
Standard InChI Key VUVUVNZRUGEAHB-CYBMUJFWSA-N

Sources

  • AstraZeneca Deposited Data
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2017291

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
415.5 415.1644 4.16 4 98.83 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 1 0 8 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.14 5.53 2.66 2.65 5 31 0.47

Structural Alerts

There are no structural alerts for CHEMBL2017291

Compound Cross References

ChemSpider ChemSpider:VUVUVNZRUGEAHB-CYBMUJFWSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2017291



BindingDB 50380682
ChEBI 95083
ChemicalBook CB92554258
EPA CompTox Dashboard DTXSID10680599
Guide to Pharmacology 7518
LINCS LSM-6335
MolPort MolPort-023-219-180
Nikkaji J2.986.565E
PDBe 1GH
PubChem 52912189
PubChem: Thomson Pharma 123047600
SureChEMBL SCHEMBL1906755
ZINC ZINC000073069302

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