AntibioticMech

entrectinib

CHEBI:195558 ·resolve ·ANTIBACTERIAL ·EXACT SEEDED

A member of the class of indazoles that is 1H-indazole substituted by [4-(4-methylpiperazin-1-yl)-2-(tetrahydro-2H-pyran-4-ylamino)benzoyl]amino and 3,5-difluorobenzyl groups at positions 3 and 5, respectively. It is a potent inhibitor of TRKA, TRKB, TRKC, ROS1, and ALK (IC50 values of 0.1 to 1.7 nM), and used for the treatment of NTRK, ROS1 and ALK gene fusion-positive solid tumours. — ChEBI

Classification

Strictly broader compounds or drug classes this molecule belongs to.

• CHEBI:140325 CHEBI:140325
• CHEBI:22702 CHEBI:22702
• CHEBI:38582 CHEBI:38582
• CHEBI:38769 CHEBI:38769
• CHEBI:46920 CHEBI:46920
• CHEBI:46942 CHEBI:46942
• CHEBI:50995 CHEBI:50995

Chemical structure

Computed structure properties

Molecular formula	C31H34F2N6O2
Charge	0
Average mass	560.649 Da
Monoisotopic mass	560.27113 Da
Source	ChEBI
InChIKey	HAYYBYPASCDWEQ-UHFFFAOYSA-N

SMILES

CN1CCN(c2ccc(C(=O)Nc3nnc4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1

InChI

InChI=1S/C31H34F2N6O2/c1-38-8-10-39(11-9-38)25-3-4-26(29(19-25)34-24-6-12-41-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,34H,6-14H2,1H3,(H2,35,36,37,40)

Also called

• Rozlytrek (BRAND_NAME)— chebi
• entrectinibum (INN)— chebi
• N-[5-(3,5-difluorobenzyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(tetrahydro-2H-pyran-4-ylamino)benzamide (EXACT_SYNONYM)— chebi
• N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methyl-1-piperazinyl)-2-[(tetrahydro-2H-pyran-4-yl)amino]benzamide (EXACT_SYNONYM)— chebi
• N-[5-[[3,5-bis(fluoranyl)phenyl]methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide (EXACT_SYNONYM)— chebi
• NMS-E 628 (EXACT_SYNONYM)— chebi
• NMS-E628 (EXACT_SYNONYM)— chebi
• RG 6268 (EXACT_SYNONYM)— chebi
• RG-6268 (EXACT_SYNONYM)— chebi
• RG6268 (EXACT_SYNONYM)— chebi
• RXDX 101 (EXACT_SYNONYM)— chebi
• RXDX-101 (EXACT_SYNONYM)— chebi

Cross-references

Equivalent identifiers for this same structure in other resources.

• cas:1108743-60-7
• chemspider:24808589
• drugbank:DB11986
• hmdb:HMDB0304880
• kegg.drug:D10926
• pdb-ccd:YMX
• wikipedia.en:Entrectinib

Activity roles

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

• CHEBI:33282 CHEBI:33282

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:195558	entrectinib	antibioticmech:chebi-2181de6d21	2026-08-30

Mechanism summary

Clinical status

APPROVED

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

4. RESEEDED_FROM_SOURCES 2026-08-31 · seed_from_sources

   Re-seeded from updated data/raw/ inventories

5. RESEEDED_FROM_SOURCES 2026-08-31 · 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.