(5E)-N-[(E,2R,4R,6R)-10-chloro-4,6-dimethyl-5-oxodec-9-en-2-yl]-5-(chloromethylidene)octanamide

Details

• Internal ID: c46a091a-c3d1-4148-b6c9-2816cf666e79
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones
• IUPAC Name: (5E)-N-[(E,2R,4R,6R)-10-chloro-4,6-dimethyl-5-oxodec-9-en-2-yl]-5-(chloromethylidene)octanamide
• InChI: InChI=1S/C21H35Cl2NO2/c1-5-9-19(15-23)11-8-12-20(25)24-18(4)14-17(3)21(26)16(2)10-6-7-13-22/h7,13,15-18H,5-6,8-12,14H2,1-4H3,(H,24,25)/b13-7+,19-15+/t16-,17-,18-/m1/s1
• InChI Key: OEEXJHFQVSGEBK-PSLWREJISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₅Cl₂NO₂
• Molecular Weight: 404.40 g/mol
• Exact Mass: 403.2044847 g/mol
• Topological Polar Surface Area (TPSA): 46.20 Ų
• XlogP: 6.10
• Atomic LogP (AlogP): 6.35
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9959	99.59%
Caco-2	-	0.5763	57.63%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5480	54.80%
OATP2B1 inhibitior	-	0.8559	85.59%
OATP1B1 inhibitior	+	0.8645	86.45%
OATP1B3 inhibitior	+	0.9341	93.41%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.7334	73.34%
P-glycoprotein inhibitior	-	0.5297	52.97%
P-glycoprotein substrate	+	0.5335	53.35%
CYP3A4 substrate	+	0.5969	59.69%
CYP2C9 substrate	-	0.5973	59.73%
CYP2D6 substrate	-	0.8542	85.42%
CYP3A4 inhibition	-	0.6198	61.98%
CYP2C9 inhibition	-	0.6879	68.79%
CYP2C19 inhibition	-	0.6224	62.24%
CYP2D6 inhibition	-	0.8526	85.26%
CYP1A2 inhibition	+	0.6078	60.78%
CYP2C8 inhibition	-	0.8250	82.50%
CYP inhibitory promiscuity	+	0.5931	59.31%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6856	68.56%
Carcinogenicity (trinary)	Non-required	0.6447	64.47%
Eye corrosion	-	0.9417	94.17%
Eye irritation	-	0.9775	97.75%
Skin irritation	-	0.7379	73.79%
Skin corrosion	-	0.8858	88.58%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8348	83.48%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.8724	87.24%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	-	0.6667	66.67%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	+	0.6236	62.36%
Acute Oral Toxicity (c)	III	0.6808	68.08%
Estrogen receptor binding	+	0.5415	54.15%
Androgen receptor binding	-	0.6035	60.35%
Thyroid receptor binding	+	0.6202	62.02%
Glucocorticoid receptor binding	+	0.7440	74.40%
Aromatase binding	-	0.5072	50.72%
PPAR gamma	-	0.4908	49.08%
Honey bee toxicity	-	0.9097	90.97%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.8851	88.51%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.67%	83.82%
CHEMBL2581	P07339	Cathepsin D	95.96%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	95.87%	90.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.73%	99.17%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	95.11%	92.29%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	94.70%	89.34%
CHEMBL3401	O75469	Pregnane X receptor	91.90%	94.73%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	91.89%	95.71%
CHEMBL240	Q12809	HERG	91.71%	89.76%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.37%	93.56%
CHEMBL230	P35354	Cyclooxygenase-2	90.86%	89.63%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	89.90%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.85%	90.71%
CHEMBL255	P29275	Adenosine A2b receptor	87.88%	98.59%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.63%	91.11%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	85.89%	92.86%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	85.64%	96.90%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	83.46%	92.88%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.98%	96.47%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	82.95%	85.94%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	82.95%	97.50%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.23%	97.29%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.06%	96.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.19%	94.33%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	80.81%	98.33%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.33%	98.75%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.19%	89.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163039006
• LOTUS: LTS0014125
• wikiData: Q105190216