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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL188343
CHEMBL188343
Compound Name REVERSINE
ChEMBL Synonyms Reversine
Max Phase 0
Trade Names
Molecular Formula C21H27N7O

Additional synonyms for CHEMBL188343 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C1CCC(CC1)Nc2nc(Nc3ccc(cc3)N4CCOCC4)nc5[nH]cnc25
Standard InChI InChI=1S/C21H27N7O/c1-2-4-15(5-3-1)24-20-18-19(23-14-22-18)2 ...
Download InChI
Standard InChI Key ZFLJHSQHILSNCM-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL188343

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
393.5 393.2277 3.68 5 90.99 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 3 0 8 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.76 5.97 4.27 4.25 3 29 0.61

Structural Alerts

There are no structural alerts for CHEMBL188343

Compound Cross References

ChemSpider ChemSpider:ZFLJHSQHILSNCM-UHFFFAOYSA-N
PubChem SID: 174007245 SID: 29217638

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL188343



ACToR 656820-32-5
BindingDB 50170831
ChEBI 70723
DrugBank DB07340
eMolecules 30513285 593995
EPA CompTox Dashboard DTXSID8041113
FDA SRS Z499CLJ023
IBM Patent System 637687483E1C7666A01D5B46FE42AA4C 18B47EA2D9A03324016581E560845134
LINCS LSM-5842
MolPort MolPort-019-939-261 MolPort-009-018-927
Nikkaji J2.006.667I
PDBe AD5
PubChem 210332
PubChem: Thomson Pharma 16416894
SureChEMBL SCHEMBL1800790
ZINC ZINC000003620786

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