1-(Dimethylamino)-13-ethenyl-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3-dien-5-one

Details

• Internal ID: 045e8b74-01ae-4e1e-96ea-dc7b34159ea6
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Hydroxypyridines
• IUPAC Name: 1-(dimethylamino)-13-ethenyl-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3-dien-5-one
• InChI: InChI=1S/C17H24N2O/c1-5-13-12-8-11(2)10-17(13,19(3)4)14-6-7-16(20)18-15(14)9-12/h5-7,11-13H,1,8-10H2,2-4H3,(H,18,20)
• InChI Key: ANGMNVXHRGXLQD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄N₂O
• Molecular Weight: 272.40 g/mol
• Exact Mass: 272.188863393 g/mol
• Topological Polar Surface Area (TPSA): 32.30 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.54
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9917	99.17%
Caco-2	+	0.6545	65.45%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Lysosomes	0.4651	46.51%
OATP2B1 inhibitior	-	0.8603	86.03%
OATP1B1 inhibitior	+	0.9196	91.96%
OATP1B3 inhibitior	+	0.9425	94.25%
MATE1 inhibitior	+	0.5367	53.67%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.8513	85.13%
P-glycoprotein inhibitior	-	0.8988	89.88%
P-glycoprotein substrate	-	0.5860	58.60%
CYP3A4 substrate	+	0.6052	60.52%
CYP2C9 substrate	-	0.6048	60.48%
CYP2D6 substrate	-	0.7533	75.33%
CYP3A4 inhibition	-	0.5686	56.86%
CYP2C9 inhibition	-	0.6326	63.26%
CYP2C19 inhibition	-	0.7039	70.39%
CYP2D6 inhibition	-	0.8324	83.24%
CYP1A2 inhibition	-	0.5361	53.61%
CYP2C8 inhibition	-	0.8843	88.43%
CYP inhibitory promiscuity	+	0.5301	53.01%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6389	63.89%
Eye corrosion	-	0.9829	98.29%
Eye irritation	-	0.9105	91.05%
Skin irritation	-	0.7428	74.28%
Skin corrosion	-	0.8898	88.98%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3977	39.77%
Micronuclear	+	0.5400	54.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.8288	82.88%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.4621	46.21%
Acute Oral Toxicity (c)	III	0.5164	51.64%
Estrogen receptor binding	-	0.7152	71.52%
Androgen receptor binding	-	0.5609	56.09%
Thyroid receptor binding	+	0.6417	64.17%
Glucocorticoid receptor binding	+	0.5767	57.67%
Aromatase binding	-	0.5058	50.58%
PPAR gamma	+	0.6818	68.18%
Honey bee toxicity	-	0.5807	58.07%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.7200	72.00%
Fish aquatic toxicity	+	0.9598	95.98%

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	94.64%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.91%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.31%	97.09%
CHEMBL2581	P07339	Cathepsin D	89.09%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.18%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.99%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.44%	97.25%
CHEMBL1937	Q92769	Histone deacetylase 2	84.58%	94.75%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	84.23%	85.11%
CHEMBL1902	P62942	FK506-binding protein 1A	81.77%	97.05%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	80.57%	86.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.27%	93.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162930753
• LOTUS: LTS0053703
• wikiData: Q104915140