5-[[4-[(4-hydroxyphenyl)methyl]-1-methylimidazol-2-yl]amino]-3-methylimidazole-2,4-dione

Details

• Internal ID: 47911680-35d2-4d8a-b6d5-6377a8aef3ea
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: 5-[[4-[(4-hydroxyphenyl)methyl]-1-methylimidazol-2-yl]amino]-3-methylimidazole-2,4-dione
• InChI: InChI=1S/C15H15N5O3/c1-19-8-10(7-9-3-5-11(21)6-4-9)16-14(19)17-12-13(22)20(2)15(23)18-12/h3-6,8,21H,7H2,1-2H3,(H,16,17,18,23)
• InChI Key: JODVOTUYRMWLOO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₅N₅O₃
• Molecular Weight: 313.31 g/mol
• Exact Mass: 313.11748936 g/mol
• Topological Polar Surface Area (TPSA): 99.80 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 1.12
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8958	89.58%
Caco-2	+	0.6569	65.69%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7259	72.59%
OATP2B1 inhibitior	-	0.8537	85.37%
OATP1B1 inhibitior	+	0.8594	85.94%
OATP1B3 inhibitior	+	0.9395	93.95%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.6220	62.20%
P-glycoprotein inhibitior	-	0.8937	89.37%
P-glycoprotein substrate	-	0.5584	55.84%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8820	88.20%
CYP3A4 inhibition	-	0.9229	92.29%
CYP2C9 inhibition	-	0.8103	81.03%
CYP2C19 inhibition	-	0.8560	85.60%
CYP2D6 inhibition	-	0.9210	92.10%
CYP1A2 inhibition	-	0.8787	87.87%
CYP2C8 inhibition	-	0.7141	71.41%
CYP inhibitory promiscuity	-	0.9576	95.76%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7100	71.00%
Carcinogenicity (trinary)	Non-required	0.5808	58.08%
Eye corrosion	-	0.9877	98.77%
Eye irritation	-	0.9807	98.07%
Skin irritation	-	0.7861	78.61%
Skin corrosion	-	0.9473	94.73%
Ames mutagenesis	-	0.5754	57.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4759	47.59%
Micronuclear	+	0.9100	91.00%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	-	0.8777	87.77%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.5669	56.69%
Acute Oral Toxicity (c)	III	0.6973	69.73%
Estrogen receptor binding	+	0.5700	57.00%
Androgen receptor binding	+	0.7129	71.29%
Thyroid receptor binding	+	0.7102	71.02%
Glucocorticoid receptor binding	+	0.8016	80.16%
Aromatase binding	+	0.8724	87.24%
PPAR gamma	+	0.7707	77.07%
Honey bee toxicity	-	0.9281	92.81%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	-	0.4426	44.26%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.86%	98.95%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	96.43%	93.10%
CHEMBL1951	P21397	Monoamine oxidase A	94.24%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.62%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.96%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.38%	85.14%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.26%	90.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.39%	94.00%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	85.94%	90.93%
CHEMBL4208	P20618	Proteasome component C5	83.78%	90.00%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	81.76%	85.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.26%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.05%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 23427536
• LOTUS: LTS0017954
• wikiData: Q105132281