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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3182444
CHEMBL3182444
Compound Name MK-5108
ChEMBL Synonyms MK-5108 | VX-689
Max Phase 1
Trade Names
Molecular Formula C22H21ClFN3O3S

Additional synonyms for CHEMBL3182444 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)C1(Cc2cccc(Nc3nccs3)n2)CCC(CC1)Oc4cccc(Cl)c4F
Standard InChI InChI=1S/C22H21ClFN3O3S/c23-16-4-2-5-17(19(16)24)30-15-7-9-2 ...
Download InChI
Standard InChI Key LCVIRAZGMYMNNT-UHFFFAOYSA-N

Sources

  • Clinical Candidates
  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL3182444

Molecule Features

CHEMBL3182444 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Mechanism of Action

Mechanism of Action ChEMBL Target References
Serine/threonine-protein kinase Aurora-A inhibitor Serine/threonine-protein kinase Aurora-A PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
NEOPLASMSD009369EFO:0000616NEOPLASM1ClinicalTrials

Clinical Data

ClinicalTrials.gov MK-5108
The Cochrane Collaboration MK-5108

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
461.9 461.0976 5.57 7 112.58 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 2 1 6 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.41 3.89 4.32 1.31 3 31 0.48

Structural Alerts

There are 1 structural alerts for CHEMBL3182444. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LCVIRAZGMYMNNT-UHFFFAOYSA-N
PubChem SID: 174006374

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3182444



BindingDB 209862
ChEBI 125340
Guide to Pharmacology 8061
IBM Patent System 897499633F8D0201031610A303A19B65
PubChem 24748204
SureChEMBL SCHEMBL1501374
ZINC ZINC000073069245

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