Limazepine B2

Details

• Internal ID: aa745585-8940-4aee-8705-5ee688d2950e
• Taxonomy: Organoheterocyclic compounds > Benzodiazepines > 1,4-benzodiazepines
• IUPAC Name: (6S,6aS)-8-ethyl-4,6-dihydroxy-3-methoxy-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• InChI: InChI=1S/C15H18N2O4/c1-3-8-6-10-14(19)16-12-9(15(20)17(10)7-8)4-5-11(21-2)13(12)18/h4-5,7,10,14,16,18-19H,3,6H2,1-2H3/t10-,14-/m0/s1
• InChI Key: YKBYRAOPZZWMOE-HZMBPMFUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈N₂O₄
• Molecular Weight: 290.31 g/mol
• Exact Mass: 290.12665706 g/mol
• Topological Polar Surface Area (TPSA): 82.00 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 1.65
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9691	96.91%
Caco-2	+	0.8026	80.26%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5933	59.33%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8830	88.30%
OATP1B3 inhibitior	+	0.9366	93.66%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9568	95.68%
BSEP inhibitior	-	0.6445	64.45%
P-glycoprotein inhibitior	-	0.9400	94.00%
P-glycoprotein substrate	+	0.6226	62.26%
CYP3A4 substrate	+	0.5925	59.25%
CYP2C9 substrate	-	0.5898	58.98%
CYP2D6 substrate	-	0.8317	83.17%
CYP3A4 inhibition	-	0.5100	51.00%
CYP2C9 inhibition	-	0.7473	74.73%
CYP2C19 inhibition	-	0.7429	74.29%
CYP2D6 inhibition	-	0.8263	82.63%
CYP1A2 inhibition	-	0.6315	63.15%
CYP2C8 inhibition	-	0.5889	58.89%
CYP inhibitory promiscuity	-	0.6595	65.95%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8340	83.40%
Carcinogenicity (trinary)	Non-required	0.6396	63.96%
Eye corrosion	-	0.9851	98.51%
Eye irritation	-	0.9671	96.71%
Skin irritation	-	0.7681	76.81%
Skin corrosion	-	0.9321	93.21%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4339	43.39%
Micronuclear	+	0.9059	90.59%
Hepatotoxicity	+	0.5649	56.49%
skin sensitisation	-	0.8472	84.72%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.6639	66.39%
Acute Oral Toxicity (c)	III	0.6156	61.56%
Estrogen receptor binding	-	0.6713	67.13%
Androgen receptor binding	-	0.5260	52.60%
Thyroid receptor binding	+	0.6987	69.87%
Glucocorticoid receptor binding	+	0.8059	80.59%
Aromatase binding	-	0.6357	63.57%
PPAR gamma	+	0.5497	54.97%
Honey bee toxicity	-	0.9147	91.47%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6649	66.49%
Fish aquatic toxicity	+	0.9108	91.08%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.41%	96.09%
CHEMBL2581	P07339	Cathepsin D	98.12%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.35%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.50%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.38%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.90%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.47%	97.25%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.15%	94.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	84.92%	93.99%
CHEMBL4208	P20618	Proteasome component C5	84.20%	90.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.79%	89.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44188272
• LOTUS: LTS0140077
• wikiData: Q77568222