N'-[(E)-(3,4-dimethoxyphenyl)methylidene]-3,4-dimethoxybenzohydrazide

Details

• Internal ID: 94878860-ee65-4a80-958d-69db1c02f465
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Methoxybenzenes > Dimethoxybenzenes
• IUPAC Name: N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3,4-dimethoxybenzamide
• InChI: InChI=1S/C18H20N2O5/c1-22-14-7-5-12(9-16(14)24-3)11-19-20-18(21)13-6-8-15(23-2)17(10-13)25-4/h5-11H,1-4H3,(H,20,21)/b19-11+
• InChI Key: NMAFOTFIMHUMSK-YBFXNURJSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₀N₂O₅
• Molecular Weight: 344.40 g/mol
• Exact Mass: 344.13722174 g/mol
• Topological Polar Surface Area (TPSA): 78.40 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.48
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

• BDBM50523686
• AKOS002702658
• N'-[(E)-(3,4-dimethoxyphenyl)methylidene]-3,4-dimethoxybenzohydrazide

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9769	97.69%
Caco-2	+	0.7424	74.24%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Mitochondria	0.8987	89.87%
OATP2B1 inhibitior	-	0.8554	85.54%
OATP1B1 inhibitior	+	0.9607	96.07%
OATP1B3 inhibitior	+	0.9498	94.98%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.4773	47.73%
P-glycoprotein inhibitior	+	0.6549	65.49%
P-glycoprotein substrate	-	0.6977	69.77%
CYP3A4 substrate	-	0.5672	56.72%
CYP2C9 substrate	-	0.8062	80.62%
CYP2D6 substrate	-	0.8104	81.04%
CYP3A4 inhibition	+	0.5076	50.76%
CYP2C9 inhibition	+	0.6377	63.77%
CYP2C19 inhibition	+	0.7846	78.46%
CYP2D6 inhibition	-	0.9503	95.03%
CYP1A2 inhibition	+	0.7347	73.47%
CYP2C8 inhibition	+	0.6129	61.29%
CYP inhibitory promiscuity	+	0.6642	66.42%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5643	56.43%
Carcinogenicity (trinary)	Non-required	0.4619	46.19%
Eye corrosion	-	0.9822	98.22%
Eye irritation	-	0.8346	83.46%
Skin irritation	-	0.8221	82.21%
Skin corrosion	-	0.9655	96.55%
Ames mutagenesis	-	0.5286	52.86%
Human Ether-a-go-go-Related Gene inhibition	+	0.8551	85.51%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	+	0.6047	60.47%
skin sensitisation	-	0.9303	93.03%
Respiratory toxicity	-	0.7778	77.78%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	-	0.6020	60.20%
Acute Oral Toxicity (c)	III	0.6600	66.00%
Estrogen receptor binding	+	0.8456	84.56%
Androgen receptor binding	-	0.6215	62.15%
Thyroid receptor binding	+	0.8166	81.66%
Glucocorticoid receptor binding	+	0.8020	80.20%
Aromatase binding	+	0.6226	62.26%
PPAR gamma	+	0.8245	82.45%
Honey bee toxicity	-	0.9040	90.40%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5866	58.66%
Fish aquatic toxicity	+	0.9159	91.59%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293294	P51151	Ras-related protein Rab-9A	97.01%	87.67%
CHEMBL1255126	O15151	Protein Mdm4	95.22%	90.20%
CHEMBL2535	P11166	Glucose transporter	94.46%	98.75%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.51%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.12%	96.09%
CHEMBL4208	P20618	Proteasome component C5	91.22%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.25%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.08%	86.33%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	88.82%	81.11%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.54%	91.11%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	88.29%	89.34%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.62%	95.56%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.67%	91.07%

Plants that contains it

• Wollastonia biflora

Cross-Links

• PubChem: 6898813
• LOTUS: LTS0019829
• wikiData: Q105181666