daclatasvir

CHEBI:82977 ·resolve ·ANTIVIRAL ·EXACT SEEDED

A member of the class of biphenyls that is a potent inhibitor of nonstructural protein 5A and is used (as its hydrochloride salt) for treatment of hepatitis C. — ChEBI

Machine-generated and unreviewed. Identity, structure and cross-references come straight from ChEBI's and CARD's own data; no curator has signed off on this record yet.

Classification

Strictly broader compounds or drug classes this molecule belongs to.

CHEBI:22888 CHEBI:22888
CHEBI:23003 CHEBI:23003
CHEBI:24780 CHEBI:24780
CHEBI:27267 CHEBI:27267
CHEBI:37622 CHEBI:37622

Chemical structure

Computed structure properties
Molecular formula	C40H50N8O6
Charge	0
Average mass	738.89 Da
Monoisotopic mass	738.38533 Da
Source	ChEBI
InChIKey	FKRSSPOQAMALKA-CUPIEXAXSA-N

SMILES

COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)n4)cc3)cc2)n1)C(C)C

InChI

InChI=1S/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t31-,32-,33-,34-/m0/s1

Also called

methyl [(2S)-1-{(2S)-2-[4-(4'-{2-[(2S)-1-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}pyrrolidin-2-yl]-1H-imidazol-4-yl}biphenyl-4-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl}-3-methyl-1-oxobutan-2-yl]carbamate (EXACT_SYNONYM)— chebi
BMS 790052 (EXACT_SYNONYM)— chebi
BMS-790052 (EXACT_SYNONYM)— chebi
BMS790052 (EXACT_SYNONYM)— chebi
Dimethyl N,N'-(biphenyl-4,4'-diylbis{1H-imidazole-5,2-diyl-((2S)-pyrrolidine-2,1- diyl)((1S)-1-(1-methylethyl)-2-oxoethane-2,1-diyl)})dicarbamate (EXACT_SYNONYM)— chebi

Cross-references

Equivalent identifiers for this same structure in other resources.

cas:1009119-64-5
drugcentral:4875
kegg.drug:D10065
reaxys:13077731
wikipedia.en:Daclatasvir

Activity roles

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

CHEBI:36044 CHEBI:36044
CHEBI:83799 CHEBI:83799

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:82977`	daclatasvir	`antibioticmech:chebi-4adeb1f061`	2026-08-30

Mechanism summary

Mode of action: VIRAL_ASSEMBLY_INHIBITION microbial target — Assigned from ChEBI role CHEBI:83799 (nonstructural protein 5A 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

SEEDED_FROM_SOURCES 2026-08-30 · seed_from_sources
Seeded from data/raw/ inventories (CHEBI)
RESEEDED_FROM_SOURCES 2026-08-30 · seed_from_sources
Re-seeded from updated data/raw/ inventories
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.