COENZYME_A

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Synonyms
Status
Molecule Category Free-form
UNII SAA04E81UX

Structure

InChI Key RGJOEKWQDUBAIZ-IBOSZNHHSA-N
Smiles CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS
InChI
InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H36N7O16P3S
Molecular Weight 767.54
AlogP -1.67
Hydrogen Bond Acceptor 18.0
Hydrogen Bond Donor 10.0
Number of Rotational Bond 18.0
Polar Surface Area 346.56
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 48.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
- - 156 - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - 156 - -

Related Entries

Cross References

Resources Reference
ChEBI 15346
ChEMBL CHEMBL1213327
DrugBank DB01992
FDA SRS SAA04E81UX
Human Metabolome Database HMDB0001423
Guide to Pharmacology 3044
PDB COA
SureChEMBL SCHEMBL18180012
ZINC ZINC000008551087
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