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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL275084
CHEMBL275084
Compound Name ISOBUTYLMETHYLXANTHINE
ChEMBL Synonyms 3-Isobutyl-Methylxanthine | 2-Acetoxy-Benzoic Acid
Max Phase 0
Trade Names
Molecular Formula C10H14N4O2

Additional synonyms for CHEMBL275084 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)CN1C(=O)N(C)C(=O)c2nc[nH]c12
Standard InChI InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(1 ...
Download InChI
Standard InChI Key APIXJSLKIYYUKG-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL275084

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
222.2 222.1117 0.61 2 69.3 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 6 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.61 1.49 1.1 1.07 1 16 0.8

Structural Alerts

There are no structural alerts for CHEMBL275084

Compound Cross References

ChemSpider ChemSpider:APIXJSLKIYYUKG-UHFFFAOYSA-N
PubChem SID: 11111325 SID: 26732612 SID: 26747540 SID: 26747541 SID: 50106451 SID: 90340936
Wikipedia IBMX

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL275084



ACToR 28822-58-4
BindingDB 50027176 15336
Brenda 13943 71574 135758 1157 125122 69113 7213 10106
ChEBI 43253 34795
DrugBank DB07954
eMolecules 1012740 523473
EPA CompTox Dashboard DTXSID0040549
FDA SRS TBT296U68M
Guide to Pharmacology 388
IBM Patent System 397F3864DBBFB1454E3BD6B51F582A87
KEGG Ligand C13708
LINCS LSM-24983
Mcule MCULE-3854999514
MolPort MolPort-001-792-510 MolPort-001-737-339
Nikkaji J107.263C
PDBe IBM
PubChem 3758
PubChem: Thomson Pharma 15195998 14822728
SureChEMBL SCHEMBL50315
ZINC ZINC000003861807

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