ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1957266
CHEMBL1957266
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C23H25ClN4O2S

Additional synonyms for CHEMBL1957266 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1sc2c(C(=N[C@@H](CC(=O)OC(C)(C)C)c3nnc(C)n23)c4ccc(Cl)cc4) ...
Download SMILES
Standard InChI InChI=1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(2 ...
Download InChI
Standard InChI Key DNVXATUJJDPFDM-KRWDZBQOSA-N

Alternate Forms of Compound in ChEMBL


CHEMBL1957266

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
457 456.1387 4.95 5 97.61 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 0 0 6 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.5 - 3.51 .79 3 31 0.51

Structural Alerts

There are 1 structural alerts for CHEMBL1957266. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:DNVXATUJJDPFDM-KRWDZBQOSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1957266



BindingDB 50365262
ChEBI 95080
EPA CompTox Dashboard DTXSID20155309
FDA SRS 1MRH0IMX0W
Guide to Pharmacology 7511
LINCS LSM-6332
MolPort MolPort-027-946-817
Nikkaji J2.897.150H
PubChem 46907787
PubChem: Thomson Pharma 104546758
Selleck jq1
SureChEMBL SCHEMBL881227

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