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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL566
CHEMBL566
Compound Name URACIL
ChEMBL Synonyms SQ-7726 | URACIL | SQ-8493 | BMS-205603-01 | SQ-6201
Max Phase 3
Trade Names
Molecular Formula C4H4N2O2

Additional synonyms for CHEMBL566 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C1NC=CC(=O)N1
Standard InChI InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)
Standard InChI Key ISAKRJDGNUQOIC-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL566

Molecule Features

CHEMBL566 compound icon
Drug Type:Natural Product-derived Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Colorectal NeoplasmsD015179EFO:1001951colorectal carcinoma3ClinicalTrials
NeoplasmsD009369EFO:0000616neoplasm2ClinicalTrials
Rectal NeoplasmsD012004EFO:1000657rectum cancer3ClinicalTrials
Stomach NeoplasmsD013274EFO:0000178gastric carcinoma3ClinicalTrials
Carcinoma, HepatocellularD006528EFO:0000182hepatocellular carcinoma2ClinicalTrials
Esophageal NeoplasmsD004938EFO:0002916esophageal carcinoma2ClinicalTrials
NeoplasmsD009369EFO:0000311cancer2ClinicalTrials
Breast NeoplasmsD001943EFO:0000305breast carcinoma3ClinicalTrials
Carcinoma, Non-Small-Cell LungD002289EFO:0003060non-small cell lung carcinoma2ClinicalTrials
Breast NeoplasmsD001943EFO:0003869breast neoplasm3ClinicalTrials
Head and Neck NeoplasmsD006258EFO:0006859head and neck malignant neoplasia3ClinicalTrials
Urinary Bladder NeoplasmsD001749EFO:0000292bladder carcinoma3ClinicalTrials

Clinical Data

ClinicalTrials.gov URACIL
The Cochrane Collaboration URACIL

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
112.1 112.0273 -0.94 0 65.72 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.95 - -1.04 -1.08 1 8 0.45

Structural Alerts

There are 1 structural alerts for CHEMBL566. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ISAKRJDGNUQOIC-UHFFFAOYSA-N
PubChem SID: 144208221 SID: 170465915 SID: 51088798 SID: 70371
Wikipedia Uracil

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL566



ACToR 138285-60-6 16908-84-2 24897-50-5
Brenda 334 105212
ChEBI 17568
ChemicalBook CB8376824
DrugBank DB03419
eMolecules 3726817 514222
EPA CompTox Dashboard DTXSID4021424
FDA SRS 56HH86ZVCT
Guide to Pharmacology 4560
Human Metabolome Database HMDB0000300
IBM Patent System 62E0882F413BF6C2BA49C845DAA8DBED
KEGG Ligand C00106
Mcule MCULE-1147953020
Metabolights MTBLC17568
MolPort MolPort-000-514-602 MolPort-001-641-045
Nikkaji J4.842I
NMRShiftDB 10016331
PDBe URA
PubChem 1174
PubChem: Thomson Pharma 16250541 22425032 14747492
Recon ura
Rhea 17568
Selleck uracil
SureChEMBL SCHEMBL8235
ZINC ZINC000000895045

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