N-[(1R,4S,6R,8R,9R)-4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadec-2-en-8-yl]acetamide

Details

• Internal ID: bd447c8b-4537-48d1-86e9-dd09ea6bbf5d
• Taxonomy: Organoheterocyclic compounds > Azaspirodecane derivatives
• IUPAC Name: N-[(1R,4S,6R,8R,9R)-4-methyl-13-azatetracyclo[7.7.0.01,6.02,13]hexadec-2-en-8-yl]acetamide
• SMILES (Canonical): CC1CC2CC(C3C24CCCN(C4=C1)CCC3)NC(=O)C
• SMILES (Isomeric): C[C@H]1C[C@@H]2C[C@H]([C@H]3[C@@]24CCCN(C4=C1)CCC3)NC(=O)C
• InChI: InChI=1S/C18H28N2O/c1-12-9-14-11-16(19-13(2)21)15-5-3-7-20-8-4-6-18(14,15)17(20)10-12/h10,12,14-16H,3-9,11H2,1-2H3,(H,19,21)/t12-,14+,15-,16+,18+/m0/s1
• InChI Key: OUOOYDSFWFBZIG-RFUJCOMKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₈N₂O
• Molecular Weight: 288.40 g/mol
• Exact Mass: 288.220163521 g/mol
• Topological Polar Surface Area (TPSA): 32.30 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.93
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9725	97.25%
Caco-2	+	0.6431	64.31%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Lysosomes	0.6078	60.78%
OATP2B1 inhibitior	-	0.8556	85.56%
OATP1B1 inhibitior	+	0.8728	87.28%
OATP1B3 inhibitior	+	0.9445	94.45%
MATE1 inhibitior	-	0.8426	84.26%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.5634	56.34%
P-glycoprotein inhibitior	-	0.8708	87.08%
P-glycoprotein substrate	+	0.6706	67.06%
CYP3A4 substrate	+	0.6367	63.67%
CYP2C9 substrate	-	0.6412	64.12%
CYP2D6 substrate	-	0.6705	67.05%
CYP3A4 inhibition	-	0.5677	56.77%
CYP2C9 inhibition	-	0.8466	84.66%
CYP2C19 inhibition	-	0.7608	76.08%
CYP2D6 inhibition	-	0.7673	76.73%
CYP1A2 inhibition	-	0.7791	77.91%
CYP2C8 inhibition	-	0.8440	84.40%
CYP inhibitory promiscuity	-	0.7846	78.46%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6194	61.94%
Eye corrosion	-	0.9706	97.06%
Eye irritation	-	0.9967	99.67%
Skin irritation	-	0.7438	74.38%
Skin corrosion	-	0.8858	88.58%
Ames mutagenesis	-	0.6654	66.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7031	70.31%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	+	0.5948	59.48%
skin sensitisation	-	0.8382	83.82%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.8180	81.80%
Acute Oral Toxicity (c)	III	0.5488	54.88%
Estrogen receptor binding	+	0.7363	73.63%
Androgen receptor binding	+	0.5228	52.28%
Thyroid receptor binding	+	0.6461	64.61%
Glucocorticoid receptor binding	+	0.6663	66.63%
Aromatase binding	+	0.5551	55.51%
PPAR gamma	-	0.5692	56.92%
Honey bee toxicity	-	0.8794	87.94%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.8170	81.70%

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	96.09%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.92%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.74%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.75%	98.95%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	89.16%	93.04%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.70%	85.14%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.63%	90.71%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.56%	95.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.82%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	84.78%	91.19%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.33%	100.00%
CHEMBL4208	P20618	Proteasome component C5	81.83%	90.00%
CHEMBL3012	Q13946	Phosphodiesterase 7A	80.61%	99.29%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163105439
• LOTUS: LTS0034943
• wikiData: Q105200332