ALS neuroprotectant series

ALSNot analyzed

Riluzole and edaravone chemotypes used in amyotrophic lateral sclerosis.

Mechanism · ALS BioMoa · ALS / CNS BioMoa bridge · shared ID

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Data sources: Catalog seed · ClinicalTrials.gov · FDA/EMA · FDA · FDA (withdrawn)
Last updated: Not recorded
Similarity method: Morgan fingerprint, radius 2, 2048 bits, Tanimoto
Verified / known compounds: 4
Exploratory nodes: 2
Abstract scaffolds: 1
Relationship types: Derived (curated) · Drug-class link

StructureMoa is a chemical-structure exploration tool. Structural similarity, clustering, and SAR relationships are intended for research exploration and do not establish shared potency, selectivity, safety, efficacy, or clinical performance.

Spider Web · Flow · Structure table · Compare · SMILES map

Name, 2D structure, SMILES, role, parent, core similarity, and traits. Click a row for details.

Compound	Role	SMILES	Parent	Core sim.	Traits
Aminobenzothiazole coreAbstract pharmacophoreals-aminothiazole-corePage	Scaffold	`Nc1nc2ccccc2s1`	—	—	ALS · core · Shared pharmacophore / core scaffold. Anchor for the ALS neuroprotectant series lineage.
Edaravone (Radicava)Verified drugedaravonePage	Drug	`Cc1cc(=O)n(-c2ccccc2)n1`	Aminobenzothiazole core	—	ALS · FDA · approved · radical scavenger · Approved therapeutic. Edaravone (Radicava) in this family map.
Riluzole (Rilutek)Verified drugriluzolePage	Drug	`Nc1nc2cc(OC(F)(F)F)ccc2s1`	Aminobenzothiazole core	—	ALS · FDA · approved · glutamate · Approved therapeutic. Riluzole (Rilutek) in this family map.
Sodium phenylbutyrate (Relyvrio component)Verified drugphenylbutyratePage	Drug	`C1=CC=C(C=C1)CCCC(=O)O`	Aminobenzothiazole core	—	ALS · FDA · approved · histone deacetylase · Approved therapeutic. Sodium phenylbutyrate (Relyvrio component) in this family map.
Taurursodiol (Relyvrio component)Verified drugtaurursodiolPage	Drug	`CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(C…`	Aminobenzothiazole core	—	ALS · FDA · approved · bile acid · Approved therapeutic. Taurursodiol (Relyvrio component) in this family map.
Des-trifluoromethoxy riluzole analogExploratory analog (rule-generated)riluzole-des-trifluoromethoxyPage	Derivative	`Nc1nc2ccc(F)cc2s1`	Aminobenzothiazole core	—	SAR · SAR exploration node. Derived analog of parent node in ALS neuroprotectant series.
Edaravone methyl-walk analogExploratory analog (rule-generated)edaravone-methyl-walkPage	Derivative	`CCc1cc(=O)n(-c2ccccc2)n1`	Aminobenzothiazole core	—	SAR · SAR exploration node. Derived analog of parent node in ALS neuroprotectant series.

Name	Role	Derived from	Sim. to core	Relations	Tags
Aminobenzothiazole coreAbstract pharmacophore	Scaffold	—	—	derived_from: Riluzole (Rilutek) · derived_from: Edaravone (Radicava) · derived_from: Sodium phenylbutyrate (Relyvrio component) · derived_from: Taurursodiol (Relyvrio component) · derived_from: Des-trifluoromethoxy riluzole analog · derived_from: Edaravone methyl-walk analog	ALS, core
Des-trifluoromethoxy riluzole analogExploratory analog (rule-generated)	Derivative	Aminobenzothiazole core	—	derived_from: Aminobenzothiazole core	SAR
Edaravone (Radicava)Verified drug	Drug	Aminobenzothiazole core	—	derived_from: Aminobenzothiazole core · related_drug: Riluzole (Rilutek)	ALS, FDA, approved, radical scavenger
Edaravone methyl-walk analogExploratory analog (rule-generated)	Derivative	Aminobenzothiazole core	—	derived_from: Aminobenzothiazole core	SAR
Riluzole (Rilutek)Verified drug	Drug	Aminobenzothiazole core	—	derived_from: Aminobenzothiazole core · related_drug: Edaravone (Radicava)	ALS, FDA, approved, glutamate
Sodium phenylbutyrate (Relyvrio component)Verified drug	Drug	Aminobenzothiazole core	—	derived_from: Aminobenzothiazole core · related_drug: Taurursodiol (Relyvrio component)	ALS, FDA, approved, histone deacetylase
Taurursodiol (Relyvrio component)Verified drug	Drug	Aminobenzothiazole core	—	derived_from: Aminobenzothiazole core · related_drug: Sodium phenylbutyrate (Relyvrio component)	ALS, FDA, approved, bile acid

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Clinical · regulatory context

ALS — 소수 승인 + 실패 이력

Riluzole·edaravone이 승인 축. Relyvrio(AMX0035)는 승인 후 철회 이력이 있어 구조 이웃을 볼 때 규제 맥락이 중요합니다.

Approved/clinical labels here come from the catalog clinical overlay. Agency names are shown when curated; live FDA/EMA APIs are not called.

RiluzoleApprovedFDA/EMA
ALS — survival modest benefit
ClinicalTrials.gov
EdaravoneApprovedFDA
ALS — functional decline slowing
ClinicalTrials.gov
Sodium phenylbutyrate (+ taurursodiol)WithdrawnFDA (withdrawn)
ALS (Relyvrio) — confirmatory failure → withdrawal
ClinicalTrials.gov

Program and pipeline notes live on BioMoa · cns · StructureMoa ↔ BioMoa bridge