Napabucasin

Details

• Internal ID: 9894c6b3-0378-49de-9c5d-0b4afc48d1c1
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: 2-acetylbenzo[f][1]benzofuran-4,9-dione
• SMILES (Canonical): CC(=O)C1=CC2=C(O1)C(=O)C3=CC=CC=C3C2=O
• SMILES (Isomeric): CC(=O)C1=CC2=C(O1)C(=O)C3=CC=CC=C3C2=O
• InChI: InChI=1S/C14H8O4/c1-7(15)11-6-10-12(16)8-4-2-3-5-9(8)13(17)14(10)18-11/h2-6H,1H3
• InChI Key: DPHUWDIXHNQOSY-UHFFFAOYSA-N
• Popularity: 187 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₈O₄
• Molecular Weight: 240.21 g/mol
• Exact Mass: 240.04225873 g/mol
• Topological Polar Surface Area (TPSA): 64.40 Ų
• XlogP: 2.30

Synonyms

• 83280-65-3
• 2-Acetylfuro-1,4-naphthoquinone
• 2-acetylnaphtho[2,3-b]furan-4,9-dione
• BBI608
• 2-acetylbenzo[f][1]benzofuran-4,9-dione
• BBI-608
• Napabucasin (BBI608)
• Napabucasin [USAN:INN]
• UNII-Z1HHM49K7O
• 2-Acetyl-4H,9H-naphtho[2,3-b]furan-4,9-dione
• 2-Acetylfuranonaphthoquinone
• Z1HHM49K7O
• BBI 608
• 2-Acetylnaphtho(2,3-b)furan-4,9-dione
• FNQ
• Napabucasin; BBI608
• NAPABUCASIN [INN]
• NAPABUCASIN [JAN]
• NAPABUCASIN [USAN]
• NAPABUCASIN [WHO-DD]
• CHEMBL64130
• Napabucasin (JAN/USAN/INN)
• SCHEMBL1883845
• GTPL11358
• DPHUWDIXHNQOSY-UHFFFAOYSA-N
• AMY27812
• BCP07628
• EX-A1314
• BDBM50366597
• MFCD28155270
• NSC788900
• NSC816092
• s7977
• AKOS027470201
• CCG-266871
• CS-1747
• DB12155
• NSC-788900
• NSC-816092
• 2-acetyl naphtho2,3-bfuran-4,9-dione
• AC-32935
• AS-60519
• HY-13919
• 2-Acetyl-naphtho[2,3-b]furan-4,9-dione
• A13474
• D10717
• EN300-207428
• F17379
• NAPHTHO(2,3-B)FURAN-4,9-DIONE, 2-ACETYL-
• Q27294876
• Z2027914355

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.41%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.53%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	90.07%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.20%	91.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.53%	82.69%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.13%	89.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	86.78%	93.65%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.97%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	84.27%	91.49%
CHEMBL2535	P11166	Glucose transporter	82.24%	98.75%

Plants that contains it

• Ailanthus integrifolia
• Ekmanianthe longiflora
• Handroanthus impetiginosus
• Millettia versicolor
• Newbouldia laevis

Cross-Links

• PubChem: 10331844
• NPASS: NPC265181
• ChEMBL: CHEMBL64130
• LOTUS: LTS0218317
• wikiData: Q27294876