Boseongazepine A

Details

• Internal ID: 188011f5-c7e7-4cb8-b461-d365de47dfcd
• Taxonomy: Organoheterocyclic compounds > Benzodiazepines > 1,4-benzodiazepines
• IUPAC Name: (6aS)-8-acetyl-4-methoxy-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• InChI: InChI=1S/C15H16N2O3/c1-9(18)10-6-11-7-16-14-12(15(19)17(11)8-10)4-3-5-13(14)20-2/h3-5,8,11,16H,6-7H2,1-2H3/t11-/m0/s1
• InChI Key: LCCQQLMYXVRWOK-NSHDSACASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆N₂O₃
• Molecular Weight: 272.30 g/mol
• Exact Mass: 272.11609238 g/mol
• Topological Polar Surface Area (TPSA): 58.60 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.81
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• CHEMBL3233163

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9963	99.63%
Caco-2	+	0.9092	90.92%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.6516	65.16%
OATP2B1 inhibitior	-	0.8590	85.90%
OATP1B1 inhibitior	+	0.9465	94.65%
OATP1B3 inhibitior	+	0.9394	93.94%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.6862	68.62%
P-glycoprotein inhibitior	-	0.9064	90.64%
P-glycoprotein substrate	-	0.5089	50.89%
CYP3A4 substrate	+	0.6204	62.04%
CYP2C9 substrate	-	0.8042	80.42%
CYP2D6 substrate	-	0.8016	80.16%
CYP3A4 inhibition	-	0.8247	82.47%
CYP2C9 inhibition	-	0.7010	70.10%
CYP2C19 inhibition	-	0.6539	65.39%
CYP2D6 inhibition	-	0.8228	82.28%
CYP1A2 inhibition	+	0.5899	58.99%
CYP2C8 inhibition	-	0.7992	79.92%
CYP inhibitory promiscuity	-	0.6775	67.75%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8340	83.40%
Carcinogenicity (trinary)	Non-required	0.6523	65.23%
Eye corrosion	-	0.9840	98.40%
Eye irritation	-	0.9636	96.36%
Skin irritation	-	0.7856	78.56%
Skin corrosion	-	0.9377	93.77%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7247	72.47%
Micronuclear	+	0.8300	83.00%
Hepatotoxicity	+	0.6210	62.10%
skin sensitisation	-	0.8733	87.33%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.5890	58.90%
Acute Oral Toxicity (c)	III	0.6341	63.41%
Estrogen receptor binding	-	0.5695	56.95%
Androgen receptor binding	-	0.5287	52.87%
Thyroid receptor binding	+	0.6430	64.30%
Glucocorticoid receptor binding	+	0.6182	61.82%
Aromatase binding	-	0.6005	60.05%
PPAR gamma	-	0.7038	70.38%
Honey bee toxicity	-	0.9145	91.45%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.8177	81.77%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.20%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.01%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.49%	85.14%
CHEMBL2535	P11166	Glucose transporter	92.34%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.39%	86.33%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.00%	82.69%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.76%	95.56%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	87.93%	96.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.42%	99.23%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	86.90%	93.03%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.89%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.37%	97.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.41%	97.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.19%	94.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.17%	97.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 90669958
• LOTUS: LTS0235081
• wikiData: Q77278438