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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1794644
CHEMBL1794644
Compound Name 3-HYDROXY-3-METHYLGLUTARYL-COENZYME A
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C27H44N7O20P3S

Additional synonyms for CHEMBL1794644 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@](O)(CC(=O)O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(= ...
Download SMILES
Standard InChI InChI=1S/C27H44N7O20P3S/c1-26(2,21(40)24(41)30-5-4-15(35)29- ...
Download InChI
Standard InChI Key CABVTRNMFUVUDM-VRHQGPGLSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1794644

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
911.7 911.1575 -1.72 23 421.16 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
21 11 3 27 12 3


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
1.16 3.82 -5.29 -12.9 2 58 0.04

Structural Alerts

There are 19 structural alerts for CHEMBL1794644. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:CABVTRNMFUVUDM-VRHQGPGLSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1794644



Brenda 37079 1835 16182
ChEBI 15467
Guide to Pharmacology 3040
LipidMaps LMFA07050116
Metabolights MTBLC15467
PubChem 445127
SureChEMBL SCHEMBL1198
ZINC ZINC000096014519

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