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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1299647
CHEMBL1299647
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H17N3S

Additional synonyms for CHEMBL1299647 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C(N1CCN(CC1)c2ccccn2)c3ccsc3
Standard InChI InChI=1S/C14H17N3S/c1-2-5-15-14(3-1)17-8-6-16(7-9-17)11-13-4 ...
Download InChI
Standard InChI Key JJZAYFRBTJFRPC-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1299647

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
259.4 259.1143 2.47 3 19.37 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.43 2.75 1.84 2 18 0.84

Structural Alerts

There are no structural alerts for CHEMBL1299647

Compound Cross References

ChemSpider ChemSpider:JJZAYFRBTJFRPC-UHFFFAOYSA-N
PubChem SID: 7976100

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1299647



BindingDB 114623
Mcule MCULE-7585709728
MolPort MolPort-003-180-329
PubChem 763728

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