Naamidine D

Details

• Internal ID: 59e0f3c0-2b40-41e3-813a-e29fcfecf40c
• Taxonomy: Benzenoids > Phenol ethers > Anisoles
• IUPAC Name: 5-[[4,5-bis[(4-methoxyphenyl)methyl]imidazol-2-ylidene]amino]-4-hydroxy-3-methyl-1H-imidazol-2-one
• InChI: InChI=1S/C23H23N5O4/c1-28-21(29)20(27-23(28)30)26-22-24-18(12-14-4-8-16(31-2)9-5-14)19(25-22)13-15-6-10-17(32-3)11-7-15/h4-11,29H,12-13H2,1-3H3,(H,27,30)
• InChI Key: KNMYGWSGFWGUPO-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₃N₅O₄
• Molecular Weight: 433.50 g/mol
• Exact Mass: 433.17500423 g/mol
• Topological Polar Surface Area (TPSA): 108.00 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 2.80
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8441	84.41%
Caco-2	-	0.7446	74.46%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5740	57.40%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8995	89.95%
OATP1B3 inhibitior	+	0.9343	93.43%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9609	96.09%
P-glycoprotein inhibitior	+	0.8006	80.06%
P-glycoprotein substrate	-	0.7451	74.51%
CYP3A4 substrate	+	0.5546	55.46%
CYP2C9 substrate	-	0.5955	59.55%
CYP2D6 substrate	-	0.8083	80.83%
CYP3A4 inhibition	-	0.7149	71.49%
CYP2C9 inhibition	-	0.8523	85.23%
CYP2C19 inhibition	-	0.7963	79.63%
CYP2D6 inhibition	-	0.9026	90.26%
CYP1A2 inhibition	-	0.6028	60.28%
CYP2C8 inhibition	-	0.7964	79.64%
CYP inhibitory promiscuity	-	0.8835	88.35%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.7800	78.00%
Carcinogenicity (trinary)	Non-required	0.5929	59.29%
Eye corrosion	-	0.9861	98.61%
Eye irritation	-	0.8521	85.21%
Skin irritation	-	0.7815	78.15%
Skin corrosion	-	0.9456	94.56%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7664	76.64%
Micronuclear	+	0.8800	88.00%
Hepatotoxicity	-	0.5573	55.73%
skin sensitisation	-	0.8746	87.46%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.6500	65.00%
Acute Oral Toxicity (c)	III	0.6756	67.56%
Estrogen receptor binding	+	0.8715	87.15%
Androgen receptor binding	+	0.7163	71.63%
Thyroid receptor binding	+	0.8025	80.25%
Glucocorticoid receptor binding	+	0.7558	75.58%
Aromatase binding	+	0.6333	63.33%
PPAR gamma	+	0.8243	82.43%
Honey bee toxicity	-	0.7959	79.59%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.8031	80.31%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.39%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.32%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.18%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.82%	94.45%
CHEMBL2581	P07339	Cathepsin D	95.26%	98.95%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	93.84%	86.92%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	93.26%	93.40%
CHEMBL4208	P20618	Proteasome component C5	90.99%	90.00%
CHEMBL2535	P11166	Glucose transporter	90.56%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.00%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.88%	95.89%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.65%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.89%	86.33%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	81.98%	93.65%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.95%	91.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 135569056
• LOTUS: LTS0231435
• wikiData: Q105143473