ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1682015
CHEMBL1682015
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C18H14N6O2S

Additional synonyms for CHEMBL1682015 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C(CN1C(=O)CCc2ccccc12)Nc3scc(C#N)c3c4ncn[nH]4
Standard InChI InChI=1S/C18H14N6O2S/c19-7-12-9-27-18(16(12)17-20-10-21-23-1 ...
Download InChI
Standard InChI Key WNRCGOJLZOLSJN-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1682015

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
378.4 378.0899 1.47 4 143.01 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 8 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.3 .91 1.86 1.82 3 27 0.71

Structural Alerts

There are no structural alerts for CHEMBL1682015

Compound Cross References

ChemSpider ChemSpider:WNRCGOJLZOLSJN-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1682015



BindingDB 50338293
IBM Patent System E0E1BA8592EDA4D7C2C2C6AC3AFF0B9C 905CF59E8DA71926762F821E26EC08BD
PDBe 34I
PubChem 46869880
PubChem: Thomson Pharma 99309022
SureChEMBL SCHEMBL3784549
ZINC ZINC000066077420

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