8-(4-Methoxyphenyl)-1,5,9,13-tetrazacycloheptadecan-6-one

Details

• Internal ID: 17584087-a3e9-4d14-a3f1-74cc75bf9969
• Taxonomy: Phenylpropanoids and polyketides > Macrolactams
• IUPAC Name: 8-(4-methoxyphenyl)-1,5,9,13-tetrazacycloheptadecan-6-one
• InChI: InChI=1S/C20H34N4O2/c1-26-18-8-6-17(7-9-18)19-16-20(25)24-15-5-13-22-11-3-2-10-21-12-4-14-23-19/h6-9,19,21-23H,2-5,10-16H2,1H3,(H,24,25)
• InChI Key: YMAWLWVKJGYXTR-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₄N₄O₂
• Molecular Weight: 362.50 g/mol
• Exact Mass: 362.26817634 g/mol
• Topological Polar Surface Area (TPSA): 74.40 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 1.59
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 2

Synonyms

• SCHEMBL18838051
• 8-(4-methoxyphenyl)-1,5,9,13-tetrazacycloheptadecan-6-one
• 8-(4-Methoxyphenyl)-1,5,9,13-tetraazacycloheptadecan-6-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9919	99.19%
Caco-2	-	0.7069	70.69%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8908	89.08%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9374	93.74%
OATP1B3 inhibitior	+	0.9458	94.58%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.7635	76.35%
P-glycoprotein inhibitior	-	0.5683	56.83%
P-glycoprotein substrate	-	0.8368	83.68%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	+	0.4694	46.94%
CYP3A4 inhibition	-	0.9661	96.61%
CYP2C9 inhibition	-	0.8843	88.43%
CYP2C19 inhibition	-	0.8131	81.31%
CYP2D6 inhibition	-	0.7550	75.50%
CYP1A2 inhibition	-	0.8358	83.58%
CYP2C8 inhibition	-	0.8962	89.62%
CYP inhibitory promiscuity	-	0.9449	94.49%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6301	63.01%
Eye corrosion	-	0.9760	97.60%
Eye irritation	-	0.9770	97.70%
Skin irritation	-	0.7099	70.99%
Skin corrosion	-	0.9245	92.45%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8446	84.46%
Micronuclear	+	0.5800	58.00%
Hepatotoxicity	-	0.5093	50.93%
skin sensitisation	-	0.9012	90.12%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.6217	62.17%
Acute Oral Toxicity (c)	III	0.6919	69.19%
Estrogen receptor binding	-	0.5647	56.47%
Androgen receptor binding	+	0.6360	63.60%
Thyroid receptor binding	+	0.7074	70.74%
Glucocorticoid receptor binding	-	0.7214	72.14%
Aromatase binding	-	0.5326	53.26%
PPAR gamma	+	0.5219	52.19%
Honey bee toxicity	-	0.9228	92.28%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	-	0.9599	95.99%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3137262	O60341	LSD1/CoREST complex	98.94%	97.09%
CHEMBL2581	P07339	Cathepsin D	95.03%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.85%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.69%	91.11%
CHEMBL3192	Q9BY41	Histone deacetylase 8	92.05%	93.99%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.64%	95.56%
CHEMBL4208	P20618	Proteasome component C5	90.57%	90.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.96%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.82%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.20%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.72%	94.00%
CHEMBL3231	Q13464	Rho-associated protein kinase 1	83.40%	95.55%
CHEMBL1907589	P17787	Neuronal acetylcholine receptor; alpha4/beta2	82.19%	94.55%
CHEMBL1907	P15144	Aminopeptidase N	80.57%	93.31%

Plants that contains it

• Clerodendrum buchneri

Cross-Links

• PubChem: 495493
• LOTUS: LTS0070154
• wikiData: Q105350434