PETESICATIB

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: A26QO95U37

Structure
InChI Key KXAAIORSMACJSI-AEFFLSMTSA-N
Smile Cn1cc(-c2ccc(S(=O)(=O)[C@@H]3C[C@@H](C(=O)NC4(C#N)CC4)N(C(=O)C4(C(F)(F)F)CC4)C3)c(C(F)(F)F)c2)cn1
InChI
InChI=1S/C25H23F6N5O4S/c1-35-11-15(10-33-35)14-2-3-19(17(8-14)24(26,27)28)41(39,40)16-9-18(20(37)34-22(13-32)4-5-22)36(12-16)21(38)23(6-7-23)25(29,30)31/h2-3,8,10-11,16,18H,4-7,9,12H2,1H3,(H,34,37)/t16-,18+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H23F6N5O4S
Molecular Weight 603.55
AlogP 3.36
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 125.16
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 41.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Cathepsin S inhibitor PubMed PubMed

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Sjogren's Syndrome 2 D012859 ClinicalTrials
Celiac Disease 1 D002446 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL4297638
DrugBank DB15297
FDA SRS A26QO95U37
Guide to Pharmacology 9855
PubChem 59543597
SureChEMBL SCHEMBL700776
CONTENTS