Boseongazepine C

Details

• Internal ID: 34fe1aa6-00b4-4e59-93f4-69bd67e634ae
• Taxonomy: Organoheterocyclic compounds > Benzodiazepines > 1,4-benzodiazepines
• IUPAC Name: (6aS,8E)-8-ethylidene-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
• InChI: InChI=1S/C14H16N2O/c1-2-10-7-11-8-15-13-6-4-3-5-12(13)14(17)16(11)9-10/h2-6,11,15H,7-9H2,1H3/b10-2+/t11-/m0/s1
• InChI Key: RGXMIGRSOBLYSW-KJQCOJPZSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₆N₂O
• Molecular Weight: 228.29 g/mol
• Exact Mass: 228.126263138 g/mol
• Topological Polar Surface Area (TPSA): 32.30 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 2.27
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• CHEMBL3233165

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9964	99.64%
Caco-2	+	0.9771	97.71%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.8429	84.29%
Subcellular localzation	Mitochondria	0.4472	44.72%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8968	89.68%
OATP1B3 inhibitior	+	0.9416	94.16%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.8148	81.48%
P-glycoprotein inhibitior	-	0.9689	96.89%
P-glycoprotein substrate	-	0.6854	68.54%
CYP3A4 substrate	+	0.5243	52.43%
CYP2C9 substrate	+	0.8021	80.21%
CYP2D6 substrate	-	0.7921	79.21%
CYP3A4 inhibition	-	0.7502	75.02%
CYP2C9 inhibition	-	0.7169	71.69%
CYP2C19 inhibition	-	0.6113	61.13%
CYP2D6 inhibition	-	0.7066	70.66%
CYP1A2 inhibition	+	0.5199	51.99%
CYP2C8 inhibition	-	0.8837	88.37%
CYP inhibitory promiscuity	+	0.5590	55.90%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6995	69.95%
Eye corrosion	-	0.9792	97.92%
Eye irritation	-	0.9143	91.43%
Skin irritation	-	0.7693	76.93%
Skin corrosion	-	0.9247	92.47%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7684	76.84%
Micronuclear	+	0.7000	70.00%
Hepatotoxicity	+	0.7094	70.94%
skin sensitisation	-	0.8542	85.42%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	+	0.7809	78.09%
Acute Oral Toxicity (c)	III	0.5851	58.51%
Estrogen receptor binding	-	0.6199	61.99%
Androgen receptor binding	-	0.6461	64.61%
Thyroid receptor binding	+	0.5587	55.87%
Glucocorticoid receptor binding	-	0.6603	66.03%
Aromatase binding	+	0.6732	67.32%
PPAR gamma	-	0.5937	59.37%
Honey bee toxicity	-	0.8580	85.80%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.9360	93.60%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.32%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.88%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.58%	95.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	93.05%	82.69%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.62%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.90%	86.33%
CHEMBL2535	P11166	Glucose transporter	85.56%	98.75%
CHEMBL228	P31645	Serotonin transporter	84.80%	95.51%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.49%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.41%	99.23%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	83.32%	93.40%
CHEMBL321	P14780	Matrix metalloproteinase 9	82.62%	92.12%
CHEMBL301	P24941	Cyclin-dependent kinase 2	81.65%	91.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.29%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.11%	89.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.00%	93.03%
CHEMBL3869	P50281	Matrix metalloproteinase 14	80.26%	93.10%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 90669960
• LOTUS: LTS0139561
• wikiData: Q77502711