N-[3-formamido-1,4-bis(4-methoxyphenyl)buta-1,3-dien-2-yl]formamide

Details

• Internal ID: 926282f1-5c4e-4a32-9a30-da602a113057
• Taxonomy: Lignans, neolignans and related compounds
• IUPAC Name: N-[3-formamido-1,4-bis(4-methoxyphenyl)buta-1,3-dien-2-yl]formamide
• InChI: InChI=1S/C20H20N2O4/c1-25-17-7-3-15(4-8-17)11-19(21-13-23)20(22-14-24)12-16-5-9-18(26-2)10-6-16/h3-14H,1-2H3,(H,21,23)(H,22,24)
• InChI Key: ZRAIRHSUKMHHQT-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₀N₂O₄
• Molecular Weight: 352.40 g/mol
• Exact Mass: 352.14230712 g/mol
• Topological Polar Surface Area (TPSA): 76.70 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.58
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9878	98.78%
Caco-2	+	0.6954	69.54%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8008	80.08%
OATP2B1 inhibitior	-	0.8576	85.76%
OATP1B1 inhibitior	+	0.8962	89.62%
OATP1B3 inhibitior	+	0.9493	94.93%
MATE1 inhibitior	-	0.7000	70.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9430	94.30%
P-glycoprotein inhibitior	+	0.7266	72.66%
P-glycoprotein substrate	-	0.9537	95.37%
CYP3A4 substrate	-	0.5921	59.21%
CYP2C9 substrate	-	0.5691	56.91%
CYP2D6 substrate	-	0.7843	78.43%
CYP3A4 inhibition	+	0.8430	84.30%
CYP2C9 inhibition	-	0.5228	52.28%
CYP2C19 inhibition	-	0.7762	77.62%
CYP2D6 inhibition	-	0.9011	90.11%
CYP1A2 inhibition	-	0.7105	71.05%
CYP2C8 inhibition	-	0.8701	87.01%
CYP inhibitory promiscuity	+	0.6070	60.70%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6405	64.05%
Carcinogenicity (trinary)	Non-required	0.4313	43.13%
Eye corrosion	-	0.9900	99.00%
Eye irritation	-	0.6595	65.95%
Skin irritation	-	0.8593	85.93%
Skin corrosion	-	0.9699	96.99%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8268	82.68%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	-	0.7250	72.50%
skin sensitisation	-	0.9394	93.94%
Respiratory toxicity	-	0.8000	80.00%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	+	0.5718	57.18%
Acute Oral Toxicity (c)	III	0.6712	67.12%
Estrogen receptor binding	+	0.8291	82.91%
Androgen receptor binding	+	0.8734	87.34%
Thyroid receptor binding	+	0.5714	57.14%
Glucocorticoid receptor binding	+	0.7902	79.02%
Aromatase binding	+	0.5777	57.77%
PPAR gamma	+	0.8102	81.02%
Honey bee toxicity	-	0.9536	95.36%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9769	97.69%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.72%	95.56%
CHEMBL4208	P20618	Proteasome component C5	94.64%	90.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.12%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.09%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.73%	96.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	83.86%	90.24%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.96%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.14%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	81.70%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.29%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 72970930
• LOTUS: LTS0067140
• wikiData: Q104202707