1-(1,11-Diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-15-yl)ethanone

Details

• Internal ID: 93c5cffb-2430-4c19-b11d-6b51c8a7b703
• Taxonomy: Alkaloids and derivatives > Eburnan-type alkaloids
• IUPAC Name: 1-(1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-15-yl)ethanone
• SMILES (Canonical): CC(=O)C12CCCN3C1C4=C(CC3)C5=CC=CC=C5N4C=C2
• SMILES (Isomeric): CC(=O)C12CCCN3C1C4=C(CC3)C5=CC=CC=C5N4C=C2
• InChI: InChI=1S/C19H20N2O/c1-13(22)19-8-4-10-20-11-7-15-14-5-2-3-6-16(14)21(12-9-19)17(15)18(19)20/h2-3,5-6,9,12,18H,4,7-8,10-11H2,1H3
• InChI Key: MGYMAFJXEPVTRO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₀N₂O
• Molecular Weight: 292.40 g/mol
• Exact Mass: 292.157563266 g/mol
• Topological Polar Surface Area (TPSA): 25.20 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 3.39
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9922	99.22%
Caco-2	+	0.8734	87.34%
Blood Brain Barrier	+	0.9629	96.29%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5761	57.61%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9257	92.57%
OATP1B3 inhibitior	+	0.9454	94.54%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	+	0.7750	77.50%
BSEP inhibitior	+	0.6221	62.21%
P-glycoprotein inhibitior	-	0.6706	67.06%
P-glycoprotein substrate	-	0.6349	63.49%
CYP3A4 substrate	+	0.6365	63.65%
CYP2C9 substrate	-	0.7982	79.82%
CYP2D6 substrate	+	0.3889	38.89%
CYP3A4 inhibition	-	0.5577	55.77%
CYP2C9 inhibition	-	0.8432	84.32%
CYP2C19 inhibition	-	0.7894	78.94%
CYP2D6 inhibition	+	0.7284	72.84%
CYP1A2 inhibition	-	0.6161	61.61%
CYP2C8 inhibition	-	0.6506	65.06%
CYP inhibitory promiscuity	+	0.7025	70.25%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6612	66.12%
Eye corrosion	-	0.9906	99.06%
Eye irritation	-	0.9950	99.50%
Skin irritation	-	0.7211	72.11%
Skin corrosion	-	0.9295	92.95%
Ames mutagenesis	-	0.5770	57.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.8883	88.83%
Micronuclear	-	0.5400	54.00%
Hepatotoxicity	+	0.6469	64.69%
skin sensitisation	-	0.8220	82.20%
Respiratory toxicity	+	0.8667	86.67%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	-	0.8257	82.57%
Acute Oral Toxicity (c)	III	0.6594	65.94%
Estrogen receptor binding	+	0.6687	66.87%
Androgen receptor binding	+	0.5832	58.32%
Thyroid receptor binding	+	0.6419	64.19%
Glucocorticoid receptor binding	+	0.7333	73.33%
Aromatase binding	+	0.7528	75.28%
PPAR gamma	+	0.5629	56.29%
Honey bee toxicity	-	0.8885	88.85%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.8113	81.13%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.17%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.85%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.08%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.99%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.94%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.82%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.02%	85.14%
CHEMBL2581	P07339	Cathepsin D	85.59%	98.95%
CHEMBL5028	O14672	ADAM10	84.10%	97.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.73%	94.45%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	81.46%	89.44%
CHEMBL2535	P11166	Glucose transporter	81.29%	98.75%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.38%	92.62%

Plants that contains it

• Kopsia arborea

Cross-Links

• PubChem: 162946035
• LOTUS: LTS0273013
• wikiData: Q105163657