Methyl 18-ethyl-6-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate

Details

• Internal ID: 22b3ef77-01f2-44a9-84ad-794eac0b0069
• Taxonomy: Alkaloids and derivatives > Strychnos alkaloids
• IUPAC Name: methyl 18-ethyl-6-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate
• InChI: InChI=1S/C21H26N2O3/c1-4-12-13-8-10-23-11-9-21(19(12)23)14-6-5-7-15(25-2)17(14)22-18(21)16(13)20(24)26-3/h5-7,12-13,19,22H,4,8-11H2,1-3H3
• InChI Key: WBKBNNAWNPDPHB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₆N₂O₃
• Molecular Weight: 354.40 g/mol
• Exact Mass: 354.19434270 g/mol
• Topological Polar Surface Area (TPSA): 50.80 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 2.92
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9630	96.30%
Caco-2	+	0.8914	89.14%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8054	80.54%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9322	93.22%
OATP1B3 inhibitior	+	0.9331	93.31%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.7490	74.90%
P-glycoprotein inhibitior	-	0.5632	56.32%
P-glycoprotein substrate	+	0.6815	68.15%
CYP3A4 substrate	+	0.6868	68.68%
CYP2C9 substrate	-	0.6077	60.77%
CYP2D6 substrate	-	0.8077	80.77%
CYP3A4 inhibition	-	0.7074	70.74%
CYP2C9 inhibition	-	0.7030	70.30%
CYP2C19 inhibition	-	0.7681	76.81%
CYP2D6 inhibition	+	0.5915	59.15%
CYP1A2 inhibition	-	0.6215	62.15%
CYP2C8 inhibition	+	0.6142	61.42%
CYP inhibitory promiscuity	+	0.7492	74.92%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5694	56.94%
Eye corrosion	-	0.9864	98.64%
Eye irritation	-	0.9945	99.45%
Skin irritation	-	0.7767	77.67%
Skin corrosion	-	0.9302	93.02%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8725	87.25%
Micronuclear	+	0.6200	62.00%
Hepatotoxicity	+	0.7250	72.50%
skin sensitisation	-	0.8370	83.70%
Respiratory toxicity	+	0.8889	88.89%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.6590	65.90%
Acute Oral Toxicity (c)	III	0.5855	58.55%
Estrogen receptor binding	+	0.6529	65.29%
Androgen receptor binding	+	0.6745	67.45%
Thyroid receptor binding	+	0.5194	51.94%
Glucocorticoid receptor binding	+	0.6561	65.61%
Aromatase binding	-	0.6142	61.42%
PPAR gamma	+	0.5585	55.85%
Honey bee toxicity	-	0.9006	90.06%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9625	96.25%

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	99.54%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.39%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.42%	85.14%
CHEMBL2535	P11166	Glucose transporter	91.69%	98.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.07%	95.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.97%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.87%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.14%	97.09%
CHEMBL4208	P20618	Proteasome component C5	88.86%	90.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.79%	92.62%
CHEMBL5028	O14672	ADAM10	86.49%	97.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.25%	86.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.74%	97.14%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.58%	93.03%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.75%	97.50%

Plants that contains it

• Alstonia congensis

Cross-Links

• PubChem: 14286083
• LOTUS: LTS0174557
• wikiData: Q105300808