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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL985
CHEMBL985
Compound Name UREA
ChEMBL Synonyms PYTEST KIT | CARBAMIDE | HELICOSOL | Sterile urea | Urea | BREATHTEK UBT FOR H-PYLORI | PYTEST | UREAPHIL | UREA C 13 | UREA, C-14 | E927b | PYLORI-CHEK BREATH TEST | UREA C-13 | UREA C 14
Max Phase 4 (Approved)
Trade Names Sterile urea | PYTEST KIT | HELICOSOL | PYLORI-CHEK BREATH TEST | BREATHTEK UBT FOR H-PYLORI | UREAPHIL | PYTEST
Molecular Formula CH4N2O

Additional synonyms for CHEMBL985 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NC(=O)N
Standard InChI InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)
Standard InChI Key XSQUKJJJFZCRTK-UHFFFAOYSA-N

Sources

  • British National Formulary
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL985

Molecule Features

CHEMBL985 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Y Parenteral:Y Topical:Y Black Box:N Availability Type:Prescription-only

Clinical Data

ClinicalTrials.gov UREA
The Cochrane Collaboration UREA

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
60.1 60.0324 -1.04 0 69.11 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
1 2 0 3 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- .1 -1.66 -1.66 0 4 0.37

Structural Alerts

There are no structural alerts for CHEMBL985

Compound Cross References

ATC D - DERMATOLOGICALS
D02 - EMOLLIENTS AND PROTECTIVES
D02A - EMOLLIENTS AND PROTECTIVES
D02AE - Carbamide products
D02AE51 - carbamide, combinations

D - DERMATOLOGICALS
D02 - EMOLLIENTS AND PROTECTIVES
D02A - EMOLLIENTS AND PROTECTIVES
D02AE - Carbamide products
D02AE01 - carbamide

B - BLOOD AND BLOOD FORMING ORGANS
B05 - BLOOD SUBSTITUTES AND PERFUSION SOLUTIONS
B05B - I.V. SOLUTIONS
B05BC - Solutions producing osmotic diuresis
B05BC02 - carbamide

ChemSpider ChemSpider:XSQUKJJJFZCRTK-UHFFFAOYSA-N
DailyMed urea urea c-13 urea, c-14
PubChem SID: 144204587 SID: 144209356 SID: 144210355 SID: 17389689 SID: 49640652
Wikipedia Urea

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL985



ACToR 30535-50-3 37955-36-5 173144-80-4 57-13-6
Atlas Urea
ChEBI 16199 48376
DrugBank DB03904
DrugCentral 4264
eMolecules 10525132 475133
EPA CompTox Dashboard DTXSID4021426
FDA SRS 8W8T17847W
Guide to Pharmacology 4539
Human Metabolome Database HMDB00294
KEGG Ligand C00086
Mcule MCULE-8513891094
Metabolights MTBLC48376 MTBLC16199
MolPort MolPort-000-872-102
Nikkaji J2.322A
NMRShiftDB 10016903
PDBe URE
PharmGKB PA451831
PubChem 1176
PubChem: Thomson Pharma 15146258
Recon urea
SureChEMBL SCHEMBL4441
ZINC ZINC000008214514

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