3-[(2S,4R,6R,7R,9S,10S,12R)-4-methyl-11-oxo-1-azatetracyclo[7.3.1.02,7.06,12]tridecan-10-yl]propanamide

Details

• Internal ID: 08e27afb-70e8-4f82-b283-f7f9c4cae4e9
• Taxonomy: Organoheterocyclic compounds > Quinolidines
• IUPAC Name: 3-[(2S,4R,6R,7R,9S,10S,12R)-4-methyl-11-oxo-1-azatetracyclo[7.3.1.02,7.06,12]tridecan-10-yl]propanamide
• InChI: InChI=1S/C16H24N2O2/c1-8-4-12-11-6-9-7-18(13(11)5-8)15(12)16(20)10(9)2-3-14(17)19/h8-13,15H,2-7H2,1H3,(H2,17,19)/t8-,9-,10+,11-,12-,13+,15-/m1/s1
• InChI Key: SHBILXQFJTWFOA-PTNXLTBZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₄N₂O₂
• Molecular Weight: 276.37 g/mol
• Exact Mass: 276.183778013 g/mol
• Topological Polar Surface Area (TPSA): 63.40 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 1.19
• H-Bond Acceptor: 3
• 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	+	0.9931	99.31%
Caco-2	+	0.5289	52.89%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5948	59.48%
OATP2B1 inhibitior	-	0.8535	85.35%
OATP1B1 inhibitior	+	0.9234	92.34%
OATP1B3 inhibitior	+	0.9495	94.95%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	+	0.5678	56.78%
BSEP inhibitior	-	0.6988	69.88%
P-glycoprotein inhibitior	-	0.8295	82.95%
P-glycoprotein substrate	-	0.5236	52.36%
CYP3A4 substrate	+	0.5344	53.44%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6637	66.37%
CYP3A4 inhibition	-	0.6136	61.36%
CYP2C9 inhibition	-	0.7488	74.88%
CYP2C19 inhibition	-	0.6855	68.55%
CYP2D6 inhibition	-	0.8646	86.46%
CYP1A2 inhibition	-	0.8465	84.65%
CYP2C8 inhibition	-	0.9272	92.72%
CYP inhibitory promiscuity	-	0.6766	67.66%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6338	63.38%
Eye corrosion	-	0.9867	98.67%
Eye irritation	-	0.7651	76.51%
Skin irritation	-	0.7877	78.77%
Skin corrosion	-	0.8977	89.77%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5303	53.03%
Micronuclear	+	0.5600	56.00%
Hepatotoxicity	+	0.6211	62.11%
skin sensitisation	-	0.9125	91.25%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.5925	59.25%
Acute Oral Toxicity (c)	III	0.6095	60.95%
Estrogen receptor binding	-	0.5575	55.75%
Androgen receptor binding	+	0.6899	68.99%
Thyroid receptor binding	-	0.6183	61.83%
Glucocorticoid receptor binding	+	0.5770	57.70%
Aromatase binding	-	0.7534	75.34%
PPAR gamma	-	0.6548	65.48%
Honey bee toxicity	-	0.8837	88.37%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	-	0.8076	80.76%

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	98.65%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.55%	97.25%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.71%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.83%	97.09%
CHEMBL2581	P07339	Cathepsin D	85.93%	98.95%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.97%	93.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.50%	85.14%
CHEMBL3474	P14555	Phospholipase A2 group IIA	84.36%	94.05%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.81%	95.56%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	82.36%	95.71%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.25%	90.71%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.11%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.42%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	81.21%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163024031
• LOTUS: LTS0244877
• wikiData: Q105252815