Ferroptosis-centered Drug Response Information

General Information of the Drug (ID: ferrodrug0364)
Name
Ferroptocide
Synonyms
Ferroptocide; CHEMBL5075911; CHEBI:173106; (2S,3aS,4S,5R,7R,8S,8aS,9R)-5-(1,3-dioxo-2-phenyl-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-2,8a-dihydroxy-4,8,9-trimethyl-1-oxooctahydro-1H-3a,8-propanoazulen-7-yl chloroacetate

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Structure
Formula
C30H36ClN3O7
IUPAC Name
[(1S,3S,5S,6S,7R,9R,10S,13R)-9-(1,3-dioxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl)-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-chloroacetate
Canonical SMILES
CC1CCC23CC(C(=O)C2(C1(C(CC(C3C)C4=CCN5C(=O)N(C(=O)N5C4)C6=CC=CC=C6)OC(=O)CCl)C)O)O
InChI
InChI=1S/C30H36ClN3O7/c1-17-9-11-29-14-22(35)25(37)30(29,40)28(17,3)23(41-24(36)15-31)13-21(18(29)2)19-10-12-32-26(38)34(27(39)33(32)16-19)20-7-5-4-6-8-20/h4-8,10,17-18,21-23,35,40H,9,11-16H2,1-3H3/t17-,18+,21-,22+,23-,28+,29+,30-/m1/s1
InChIKey
LLYJISDUHFXOHK-GOCONZMPSA-N
PubChem CID
137530033
Full List of Ferroptosis Target Related to This Drug
Unspecific Target
In total 1 item(s) under this Target
Experiment 1 Reporting the Ferroptosis-centered Drug Act on This Target [1]
Responsed Disease Breast cancer ICD-11: 2C60
 Disease Info 
Pathway Response Fatty acid metabolism hsa01212
Ferroptosis hsa04216
Cell Process Cell ferroptosis
In Vitro Model ES-2 cells Ovarian clear cell adenocarcinoma Homo sapiens CVCL_3509
HCT 116 cells Colon carcinoma Homo sapiens CVCL_0291
4T1 cells Mammary carcinoma Mus musculus CVCL_0125
A-549 cells Lung adenocarcinoma Homo sapiens CVCL_0023
MCF-10A cells Normal Homo sapiens CVCL_0598
HFF-1 cells Normal Homo sapiens CVCL_3285
Response regulation As ferroptocide induces a regulated, non-apoptotic mode of cell death, this compound (and possibly other pro-ferroptotic agents) have the potential to synergize with the immune system for the treatment of breast cancer.
References
Ref 1 Diverse compounds from pleuromutilin lead to a thioredoxin inhibitor and inducer of ferroptosis. Nat Chem. 2019 Jun;11(6):521-532. doi: 10.1038/s41557-019-0261-6. Epub 2019 May 13.