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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1490578
CHEMBL1490578
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H13N5O2S

Additional synonyms for CHEMBL1490578 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCC(Sc1ccc2nnc(c3cccnc3)n2n1)C(=O)O
Standard InChI InChI=1S/C14H13N5O2S/c1-2-10(14(20)21)22-12-6-5-11-16-17-13( ...
Download InChI
Standard InChI Key MTOCHBWHLWHWEV-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1490578

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
315.4 315.079 2.14 5 93.27 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 1 0 7 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.96 2.25 2.28 -1.39 3 22 0.72

Structural Alerts

There are no structural alerts for CHEMBL1490578

Compound Cross References

ChemSpider ChemSpider:MTOCHBWHLWHWEV-UHFFFAOYSA-N
PubChem SID: 124889424 SID: 56431700 SID: 7970025

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1490578



eMolecules 4957117
Mcule MCULE-7186278560
PubChem 5310114

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