11-Methyl-6,14-diazatetracyclo[7.6.2.02,7.013,17]heptadeca-2(7),3-dien-5-one

Details

• Internal ID: 502d3134-0950-408a-914a-63882db38e4e
• Taxonomy: Organoheterocyclic compounds > Quinolidines
• IUPAC Name: 11-methyl-6,14-diazatetracyclo[7.6.2.02,7.013,17]heptadeca-2(7),3-dien-5-one
• InChI: InChI=1S/C16H22N2O/c1-9-4-10-7-15-12(2-3-16(19)18-15)11-6-13(10)14(5-9)17-8-11/h2-3,9-11,13-14,17H,4-8H2,1H3,(H,18,19)
• InChI Key: KXMCGZUTJGGJIH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂N₂O
• Molecular Weight: 258.36 g/mol
• Exact Mass: 258.173213330 g/mol
• Topological Polar Surface Area (TPSA): 41.10 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 2.04
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9966	99.66%
Caco-2	+	0.6994	69.94%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5146	51.46%
OATP2B1 inhibitior	-	0.8553	85.53%
OATP1B1 inhibitior	+	0.9398	93.98%
OATP1B3 inhibitior	+	0.9479	94.79%
MATE1 inhibitior	-	0.6800	68.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.7581	75.81%
P-glycoprotein inhibitior	-	0.9006	90.06%
P-glycoprotein substrate	-	0.5341	53.41%
CYP3A4 substrate	+	0.5388	53.88%
CYP2C9 substrate	-	0.7908	79.08%
CYP2D6 substrate	-	0.7972	79.72%
CYP3A4 inhibition	-	0.8005	80.05%
CYP2C9 inhibition	-	0.9152	91.52%
CYP2C19 inhibition	-	0.7306	73.06%
CYP2D6 inhibition	-	0.8370	83.70%
CYP1A2 inhibition	+	0.6646	66.46%
CYP2C8 inhibition	+	0.4474	44.74%
CYP inhibitory promiscuity	-	0.7221	72.21%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.7136	71.36%
Eye corrosion	-	0.9830	98.30%
Eye irritation	-	0.9871	98.71%
Skin irritation	-	0.7763	77.63%
Skin corrosion	-	0.9326	93.26%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7201	72.01%
Micronuclear	+	0.5600	56.00%
Hepatotoxicity	+	0.6050	60.50%
skin sensitisation	-	0.8583	85.83%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.5747	57.47%
Acute Oral Toxicity (c)	III	0.6328	63.28%
Estrogen receptor binding	-	0.4910	49.10%
Androgen receptor binding	-	0.5854	58.54%
Thyroid receptor binding	-	0.5135	51.35%
Glucocorticoid receptor binding	-	0.5186	51.86%
Aromatase binding	-	0.5107	51.07%
PPAR gamma	-	0.5168	51.68%
Honey bee toxicity	-	0.7594	75.94%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.7200	72.00%
Fish aquatic toxicity	-	0.4101	41.01%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.23%	97.25%
CHEMBL2581	P07339	Cathepsin D	93.18%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.52%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.93%	96.09%
CHEMBL1907589	P17787	Neuronal acetylcholine receptor; alpha4/beta2	90.32%	94.55%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.03%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.31%	94.45%
CHEMBL255	P29275	Adenosine A2b receptor	85.21%	98.59%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	84.74%	94.80%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.53%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.85%	85.14%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	82.69%	86.00%
CHEMBL1937	Q92769	Histone deacetylase 2	81.16%	94.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.06%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163054872
• LOTUS: LTS0038202
• wikiData: Q105147398