FIRSOCOSTAT

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: XE10NJQ95M

Structure
InChI Key ZZWWXIBKLBMSCS-FQEVSTJZSA-N
Smile 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

Action Mechanism of Action Reference
NEGATIVE ALLOSTERIC MODULATOR Acetyl-CoA carboxylase negative allosteric modulator
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Ligase
- 1.7-55 - - -
Enzyme Transferase
- - - - 4.72
Enzyme
- 0.49-4.34 - - 4.72

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Non-alcoholic Fatty Liver Disease 2 D065626 ClinicalTrials
Non-alcoholic Fatty Liver Disease 2 D065626 ClinicalTrials

Related Entries

Scaffolds

Cross References

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