FIRSOCOSTAT

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Synonyms
Status
Molecule Category Free-form
UNII XE10NJQ95M

Structure

InChI Key ZZWWXIBKLBMSCS-FQEVSTJZSA-N
Smiles COc1ccccc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1
InChI
InChI=1S/C28H31N3O8S/c1-16-21-24(32)31(28(2,3)26(33)34)27(35)30(25(21)40-22(16)23-29-11-14-38-23)15-20(39-17-9-12-37-13-10-17)18-7-5-6-8-19(18)36-4/h5-8,11,14,17,20H,9-10,12-13,15H2,1-4H3,(H,33,34)/t20-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H31N3O8S
Molecular Weight 569.64
AlogP 3.95
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 135.02
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 40.0

Pharmacology

Mechanism of Action Action Reference
Acetyl-CoA carboxylase negative allosteric modulator NEGATIVE ALLOSTERIC MODULATOR PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Ligase
- 1.7-2.6 - - -
Enzyme
- 1.7-4.34 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1.7-4.34 - - -
Rattus norvegicus
- - - - 5

Cross References

Resources Reference
ChEMBL CHEMBL3407547
DrugBank DB16166
FDA SRS XE10NJQ95M
Guide to Pharmacology 10645
SureChEMBL SCHEMBL14945041
ZINC ZINC000207531097
CONTENTS