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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1299883
CHEMBL1299883
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C11H18N4OS

Additional synonyms for CHEMBL1299883 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(C)NC(=O)CSC(=NC#N)NCC=C
Standard InChI InChI=1S/C11H18N4OS/c1-5-6-13-10(14-8-12)17-7-9(16)15-11(2,3 ...
Download InChI
Standard InChI Key ZMGIJVBDLFNEFA-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1299883

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
254.4 254.1201 1.25 4 77.28 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.2 2.2 0 17 0.34

Structural Alerts

There are 9 structural alerts for CHEMBL1299883. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZMGIJVBDLFNEFA-UHFFFAOYSA-N
PubChem SID: 859189

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1299883



BindingDB 68408
eMolecules 26289908
Mcule MCULE-6603244139
MolPort MolPort-019-785-020 MolPort-000-923-235
PubChem 660494
ZINC ZINC000002340571

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