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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3086883
CHEMBL3086883
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C18H17N5O3S

Additional synonyms for CHEMBL3086883 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1cc(N=Nc2ccc(cc2)S(=O)(=O)Nc3ccccn3)c(N)cc1O
Standard InChI InChI=1S/C18H17N5O3S/c1-12-10-16(15(19)11-17(12)24)22-21-13- ...
Download InChI
Standard InChI Key DZTGIRNXWSZBIM-QURGRASLSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3086883

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
383.4 383.1052 3.57 5 138.41 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 3 0 8 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.25 1.46 1.68 1.67 3 27 0.45

Structural Alerts

There are 11 structural alerts for CHEMBL3086883. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:DZTGIRNXWSZBIM-QURGRASLSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3086883



Guide to Pharmacology 7509
MolPort MolPort-035-765-965
PDBe NUD
PubChem: Thomson Pharma 144120986
SureChEMBL SCHEMBL15496578
ZINC ZINC000097758762

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