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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1308469
CHEMBL1308469
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C15H16N2OS

Additional synonyms for CHEMBL1308469 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1ccccc1C2NC(=NC3=C2C(=O)CCC3)S
Standard InChI InChI=1S/C15H16N2OS/c1-9-5-2-3-6-10(9)14-13-11(16-15(19)17-1 ...
Download InChI
Standard InChI Key CMARILCJUOSUMY-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1308469

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
272.4 272.0983 2.93 1 41.46 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
-1.52 11.21 3.02 .53 1 19 0.77

Structural Alerts

There are 8 structural alerts for CHEMBL1308469. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:CMARILCJUOSUMY-UHFFFAOYSA-N
PubChem SID: 24824125

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1308469



eMolecules 5445169
Mcule MCULE-6731636126
MolPort MolPort-003-029-548
Nikkaji J1.109.418J
PubChem 4589025

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