9-Hydroxy-10-(1-hydroxyhexa-2,4-dienylidene)-7,9-dimethyl-3,5-diazatricyclo[5.2.2.02,6]undecane-4,8,11-trione

Details

• Internal ID: c74c4ad8-533f-4564-9c49-9422c0c075f5
• Taxonomy: Organoheterocyclic compounds > Azolidines > Imidazolidines > Imidazolidinones
• IUPAC Name: 9-hydroxy-10-(1-hydroxyhexa-2,4-dienylidene)-7,9-dimethyl-3,5-diazatricyclo[5.2.2.02,6]undecane-4,8,11-trione
• InChI: InChI=1S/C17H20N2O5/c1-4-5-6-7-8(20)9-10-11-12(19-15(23)18-11)16(2,13(9)21)14(22)17(10,3)24/h4-7,10-12,20,24H,1-3H3,(H2,18,19,23)
• InChI Key: NODJPSIQFZDTJH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₀N₂O₅
• Molecular Weight: 332.40 g/mol
• Exact Mass: 332.13722174 g/mol
• Topological Polar Surface Area (TPSA): 116.00 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 0.52
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9766	97.66%
Caco-2	-	0.6124	61.24%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.5576	55.76%
OATP2B1 inhibitior	-	0.8555	85.55%
OATP1B1 inhibitior	+	0.8752	87.52%
OATP1B3 inhibitior	+	0.9441	94.41%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7265	72.65%
P-glycoprotein inhibitior	-	0.8596	85.96%
P-glycoprotein substrate	-	0.7120	71.20%
CYP3A4 substrate	+	0.5582	55.82%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8889	88.89%
CYP3A4 inhibition	-	0.8754	87.54%
CYP2C9 inhibition	-	0.8136	81.36%
CYP2C19 inhibition	-	0.8078	80.78%
CYP2D6 inhibition	-	0.8398	83.98%
CYP1A2 inhibition	-	0.7172	71.72%
CYP2C8 inhibition	-	0.8054	80.54%
CYP inhibitory promiscuity	-	0.8233	82.33%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8543	85.43%
Carcinogenicity (trinary)	Non-required	0.5064	50.64%
Eye corrosion	-	0.9842	98.42%
Eye irritation	-	0.9844	98.44%
Skin irritation	-	0.7821	78.21%
Skin corrosion	-	0.9351	93.51%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	+	0.8700	87.00%
Hepatotoxicity	+	0.5513	55.13%
skin sensitisation	-	0.8610	86.10%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.5850	58.50%
Acute Oral Toxicity (c)	III	0.5100	51.00%
Estrogen receptor binding	+	0.5361	53.61%
Androgen receptor binding	+	0.5566	55.66%
Thyroid receptor binding	-	0.5479	54.79%
Glucocorticoid receptor binding	+	0.6059	60.59%
Aromatase binding	+	0.5755	57.55%
PPAR gamma	+	0.6978	69.78%
Honey bee toxicity	-	0.8478	84.78%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.7104	71.04%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1937	Q92769	Histone deacetylase 2	97.45%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.83%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.58%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.01%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.88%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.82%	91.11%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	83.72%	85.30%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.97%	85.14%
CHEMBL284	P27487	Dipeptidyl peptidase IV	81.19%	95.69%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.42%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163014605
• LOTUS: LTS0051581
• wikiData: Q104179826