AntibioticMech

nelfinavir

CHEBI:7496 ·resolve ·ANTIVIRAL ·EXACT SEEDED

An aryl sulfide that is used (as its mesylate salt) for treatment of HIV and also exhibits some anticancer properties. — ChEBI

Classification

Strictly broader compounds or drug classes this molecule belongs to.

• CHEBI:22702 CHEBI:22702
• CHEBI:27171 CHEBI:27171
• CHEBI:33853 CHEBI:33853
• CHEBI:35681 CHEBI:35681
• CHEBI:35683 CHEBI:35683
• CHEBI:50996 CHEBI:50996

Chemical structure

Computed structure properties

Molecular formula	C32H45N3O4S
Charge	0
Average mass	567.796 Da
Monoisotopic mass	567.31308 Da
Source	ChEBI
InChIKey	QAGYKUNXZHXKMR-HKWSIXNMSA-N

SMILES

[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)c1cccc(O)c1C)[C@H](C(=O)NC(C)(C)C)C2

InChI

InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1

Also called

• (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(phenylsulfanyl)butyl]decahydroisoquinoline-3-carboxamide (EXACT_SYNONYM)— chebi

Cross-references

Equivalent identifiers for this same structure in other resources.

• cas:159989-64-7
• drugbank:DB00220
• drugcentral:1893
• hmdb:HMDB0014365
• kegg.compound:C07257
• kegg.drug:D08259
• lincs.smallmolecule:LSM-5819
• pdb-ccd:1UN
• reaxys:7419619
• wikipedia.en:Nelfinavir

Activity roles

Every antimicrobial role a source asserts for this compound — the unreduced evidence behind its antimicrobial_class.

• CHEBI:35660 CHEBI:35660

Source concepts

Every upstream concept that resolved to this record. The merge is the product: this is what shows ChEBI and CARD are describing the same structure.

Upstream concepts merged into this record

Source	Native ID	Label	Minted CURIE	Version
CHEBI	CHEBI:7496	nelfinavir	antibioticmech:chebi-4eb793c5e8	2026-08-30

Mechanism summary

Mode of action

VIRAL_PROTEASE_INHIBITION microbial target — Assigned from ChEBI role CHEBI:35660 (HIV protease inhibitor). ChEBI asserts the role on the compound. The role names a target specific to the microbe or virus — see mode_of_action_target_scope. Not a curator's mechanistic review.

Curation history

1. SEEDED_FROM_SOURCES 2026-08-30 · seed_from_sources

   Seeded from data/raw/ inventories (CHEBI)

2. RESEEDED_FROM_SOURCES 2026-08-30 · seed_from_sources

   Re-seeded from updated data/raw/ inventories

3. RESEEDED_FROM_SOURCES 2026-08-30 · seed_from_sources

   Re-seeded from updated data/raw/ inventories

Provenance

Seeded by scripts/seed_from_sources.py from the committed inventories in data/raw/. View the record.