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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1236749
CHEMBL1236749
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C8H12N2O3S

Additional synonyms for CHEMBL1236749 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C(=O)O
Standard InChI InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h ...
Download InChI
Standard InChI Key NGHVIOIJCVXTGV-ALEPSDHESA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database

Alternate Forms of Compound in ChEMBL


CHEMBL1236749

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
216.3 216.0569 -0.54 1 83.63 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 5 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.42 5.69 3.74 .02 0 14 0.58

Structural Alerts

There are 3 structural alerts for CHEMBL1236749. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NGHVIOIJCVXTGV-ALEPSDHESA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1236749



BindingDB 50420257
Brenda 207461 1710 207462 3791 55475 35335
ChEBI 57869 16705
eMolecules 477074
EPA CompTox Dashboard DTXSID7046097
FDA SRS QR0C4R7XVN
Human Metabolome Database HMDB0060618
IBM Patent System 50F0716317CF86A80885D8A0C5FB202C
KEGG Ligand C02954
Mcule MCULE-6944449271 MCULE-7780131013
MolPort MolPort-001-794-513
Nikkaji J14.224G
PDBe X1E
PubChem 7057887 11082
PubChem: Thomson Pharma 15043260
Rhea 57869
SureChEMBL SCHEMBL66332
ZINC ZINC000003860188

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