(1S,2R,9R)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-one

Details

• Internal ID: 181ff709-6bab-4809-887d-1d127c83f10b
• Taxonomy: Organoheterocyclic compounds > Quinolizidines > Quinolizidinones
• IUPAC Name: (1S,2R,9R)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-one
• SMILES (Canonical): C1CCN2C(C1)C3CC(C2=O)CNC3
• SMILES (Isomeric): C1CCN2[C@H](C1)[C@H]3C[C@@H](C2=O)CNC3
• InChI: InChI=1S/C11H18N2O/c14-11-9-5-8(6-12-7-9)10-3-1-2-4-13(10)11/h8-10,12H,1-7H2/t8-,9+,10+/m0/s1
• InChI Key: JTEWAGIMBZUVTB-IVZWLZJFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₈N₂O
• Molecular Weight: 194.27 g/mol
• Exact Mass: 194.141913202 g/mol
• Topological Polar Surface Area (TPSA): 32.30 Ų
• XlogP: 0.30
• Atomic LogP (AlogP): 0.61
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9803	98.03%
Caco-2	+	0.5935	59.35%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.7857	78.57%
Subcellular localzation	Mitochondria	0.5367	53.67%
OATP2B1 inhibitior	-	0.8501	85.01%
OATP1B1 inhibitior	+	0.9439	94.39%
OATP1B3 inhibitior	+	0.9489	94.89%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	+	0.6250	62.50%
BSEP inhibitior	-	0.7989	79.89%
P-glycoprotein inhibitior	-	0.9714	97.14%
P-glycoprotein substrate	-	0.6296	62.96%
CYP3A4 substrate	-	0.5783	57.83%
CYP2C9 substrate	-	0.8006	80.06%
CYP2D6 substrate	-	0.6697	66.97%
CYP3A4 inhibition	-	0.9767	97.67%
CYP2C9 inhibition	-	0.9483	94.83%
CYP2C19 inhibition	-	0.8996	89.96%
CYP2D6 inhibition	-	0.7605	76.05%
CYP1A2 inhibition	-	0.7753	77.53%
CYP2C8 inhibition	-	0.9855	98.55%
CYP inhibitory promiscuity	-	0.8949	89.49%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6932	69.32%
Eye corrosion	-	0.9337	93.37%
Eye irritation	+	0.5249	52.49%
Skin irritation	-	0.7153	71.53%
Skin corrosion	-	0.9053	90.53%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6364	63.64%
Micronuclear	-	0.5200	52.00%
Hepatotoxicity	-	0.5363	53.63%
skin sensitisation	-	0.8996	89.96%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.5584	55.84%
Acute Oral Toxicity (c)	III	0.4817	48.17%
Estrogen receptor binding	-	0.8380	83.80%
Androgen receptor binding	-	0.6978	69.78%
Thyroid receptor binding	-	0.7690	76.90%
Glucocorticoid receptor binding	-	0.6889	68.89%
Aromatase binding	-	0.7114	71.14%
PPAR gamma	-	0.8414	84.14%
Honey bee toxicity	-	0.9465	94.65%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	-	0.9052	90.52%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL228	P31645	Serotonin transporter	97.94%	95.51%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.16%	97.09%
CHEMBL2581	P07339	Cathepsin D	95.95%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.81%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.31%	97.25%
CHEMBL1907589	P17787	Neuronal acetylcholine receptor; alpha4/beta2	90.63%	94.55%
CHEMBL1978	P11511	Cytochrome P450 19A1	88.62%	91.76%
CHEMBL5103	Q969S8	Histone deacetylase 10	88.44%	90.08%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	87.84%	94.78%
CHEMBL1902	P62942	FK506-binding protein 1A	87.54%	97.05%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	86.58%	93.40%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.58%	93.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	85.57%	93.03%
CHEMBL226	P30542	Adenosine A1 receptor	85.49%	95.93%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	85.04%	90.24%
CHEMBL3012	Q13946	Phosphodiesterase 7A	84.91%	99.29%
CHEMBL255	P29275	Adenosine A2b receptor	83.64%	98.59%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.63%	95.89%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.39%	93.04%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	82.72%	90.71%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.54%	82.69%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	82.00%	98.33%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	81.50%	96.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.42%	95.56%
CHEMBL3384	Q16512	Protein kinase N1	81.41%	80.71%
CHEMBL222	P23975	Norepinephrine transporter	81.14%	96.06%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	80.99%	97.64%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.98%	95.83%
CHEMBL5255	O00206	Toll-like receptor 4	80.54%	92.50%

Plants that contains it

• Virgilia divaricata

Cross-Links

• PubChem: 11275581
• LOTUS: LTS0129409
• wikiData: Q104254153