16,17-Dimethoxy-9-oxa-4,13-diazahexacyclo[11.6.5.01,24.06,22.010,23.014,19]tetracosa-6,14,16,18-tetraene-4-carbonitrile

Details

• Internal ID: 51fe137d-3f3b-412f-956f-fdd61d87a866
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Carbazoles
• IUPAC Name: 16,17-dimethoxy-9-oxa-4,13-diazahexacyclo[11.6.5.01,24.06,22.010,23.014,19]tetracosa-6,14,16,18-tetraene-4-carbonitrile
• InChI: InChI=1S/C24H29N3O3/c1-28-20-11-17-18(12-21(20)29-2)27-8-4-19-22-16-3-6-24(17,23(22)27)7-9-26(14-25)13-15(16)5-10-30-19/h5,11-12,16,19,22-23H,3-4,6-10,13H2,1-2H3
• InChI Key: AGGOIZXUFZURQH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₂₉N₃O₃
• Molecular Weight: 407.50 g/mol
• Exact Mass: 407.22089180 g/mol
• Topological Polar Surface Area (TPSA): 58.00 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 3.07
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9870	98.70%
Caco-2	+	0.7720	77.20%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6642	66.42%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8457	84.57%
OATP1B3 inhibitior	+	0.9474	94.74%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.9876	98.76%
P-glycoprotein inhibitior	+	0.7704	77.04%
P-glycoprotein substrate	+	0.6170	61.70%
CYP3A4 substrate	+	0.6811	68.11%
CYP2C9 substrate	-	0.5754	57.54%
CYP2D6 substrate	+	0.5226	52.26%
CYP3A4 inhibition	-	0.5201	52.01%
CYP2C9 inhibition	-	0.7242	72.42%
CYP2C19 inhibition	-	0.6272	62.72%
CYP2D6 inhibition	-	0.7625	76.25%
CYP1A2 inhibition	-	0.6265	62.65%
CYP2C8 inhibition	+	0.6091	60.91%
CYP inhibitory promiscuity	-	0.5763	57.63%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5599	55.99%
Eye corrosion	-	0.9831	98.31%
Eye irritation	-	0.9682	96.82%
Skin irritation	-	0.7993	79.93%
Skin corrosion	-	0.9375	93.75%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8968	89.68%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.8265	82.65%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	+	0.5655	56.55%
Acute Oral Toxicity (c)	III	0.5194	51.94%
Estrogen receptor binding	+	0.7595	75.95%
Androgen receptor binding	+	0.7471	74.71%
Thyroid receptor binding	+	0.6096	60.96%
Glucocorticoid receptor binding	+	0.6603	66.03%
Aromatase binding	+	0.5573	55.73%
PPAR gamma	+	0.5831	58.31%
Honey bee toxicity	-	0.7194	71.94%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.7978	79.78%

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	97.91%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	96.23%	92.94%
CHEMBL1871	P10275	Androgen Receptor	95.78%	96.43%
CHEMBL4349	Q02083	N-acylsphingosine-amidohydrolase	93.73%	93.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	90.51%	89.62%
CHEMBL2243	O00519	Anandamide amidohydrolase	89.88%	97.53%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	89.78%	90.24%
CHEMBL1914	P06276	Butyrylcholinesterase	89.39%	95.00%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	89.35%	97.31%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.27%	86.33%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	89.17%	96.38%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.14%	91.11%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	88.96%	93.40%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	88.88%	82.38%
CHEMBL3227	P41594	Metabotropic glutamate receptor 5	88.62%	96.42%
CHEMBL5747	Q92793	CREB-binding protein	88.11%	95.12%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.04%	97.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.92%	95.89%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	87.09%	95.34%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.59%	94.00%
CHEMBL5203	P33316	dUTP pyrophosphatase	86.55%	99.18%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.82%	97.09%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	85.61%	91.03%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	85.28%	96.25%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.97%	90.71%
CHEMBL2535	P11166	Glucose transporter	84.27%	98.75%
CHEMBL4247	Q9UM73	ALK tyrosine kinase receptor	84.20%	96.86%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.00%	95.89%
CHEMBL4699	O60725	Isoprenylcysteine carboxyl methyltransferase	83.57%	100.00%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	83.32%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.13%	94.45%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	82.63%	93.65%
CHEMBL2581	P07339	Cathepsin D	81.51%	98.95%
CHEMBL6031	Q9H9B1	Histone-lysine N-methyltransferase, H3 lysine-9 specific 5	81.44%	94.33%
CHEMBL5028	O14672	ADAM10	80.48%	97.50%

Plants that contains it

• Strychnos wallichiana

Cross-Links

• PubChem: 162867049
• LOTUS: LTS0212681
• wikiData: Q104911759