Leucettamine C

Details

• Internal ID: b69b6516-e58c-44e1-b76e-92099f67d7b4
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: (5Z)-2-amino-5-[(4-methoxyphenyl)methylidene]-3-methylimidazol-4-one
• SMILES (Canonical): CN1C(=O)C(=CC2=CC=C(C=C2)OC)N=C1N
• SMILES (Isomeric): CN1C(=O)/C(=C/C2=CC=C(C=C2)OC)/N=C1N
• InChI: InChI=1S/C12H13N3O2/c1-15-11(16)10(14-12(15)13)7-8-3-5-9(17-2)6-4-8/h3-7H,1-2H3,(H2,13,14)/b10-7-
• InChI Key: GWKCHEJMMQELNU-YFHOEESVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₃N₃O₂
• Molecular Weight: 231.25 g/mol
• Exact Mass: 231.100776666 g/mol
• Topological Polar Surface Area (TPSA): 67.90 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 0.82
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• 2-Amino-5-(4-methoxy-benzylidene)-3-methyl-3,5-dihydro-imidazol-4-one
• (5Z)-2-amino-5-(4-methoxybenzylidene)-3-methyl-3,5-dihydro-4H-imidazol-4-one
• 4H-imidazol-4-one, 2-amino-3,5-dihydro-5-[(4-methoxyphenyl)methylene]-3-methyl-, (5Z)-
• InChI=1/C12H13N3O2/c1-15-11(16)10(14-12(15)13)7-8-3-5-9(17-2)6-4-8/h3-7H,1-2H3,(H2,13,14)/b10-7

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9857	98.57%
Caco-2	+	0.8021	80.21%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.5289	52.89%
OATP2B1 inhibitior	-	0.8610	86.10%
OATP1B1 inhibitior	+	0.9583	95.83%
OATP1B3 inhibitior	+	0.9443	94.43%
MATE1 inhibitior	-	0.6800	68.00%
OCT2 inhibitior	-	0.9348	93.48%
BSEP inhibitior	-	0.6122	61.22%
P-glycoprotein inhibitior	-	0.9386	93.86%
P-glycoprotein substrate	-	0.9198	91.98%
CYP3A4 substrate	-	0.5705	57.05%
CYP2C9 substrate	-	0.8062	80.62%
CYP2D6 substrate	-	0.8419	84.19%
CYP3A4 inhibition	-	0.8205	82.05%
CYP2C9 inhibition	-	0.6685	66.85%
CYP2C19 inhibition	-	0.7020	70.20%
CYP2D6 inhibition	-	0.8867	88.67%
CYP1A2 inhibition	+	0.7017	70.17%
CYP2C8 inhibition	-	0.9266	92.66%
CYP inhibitory promiscuity	-	0.7901	79.01%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.5125	51.25%
Eye corrosion	-	0.9781	97.81%
Eye irritation	-	0.8573	85.73%
Skin irritation	-	0.7757	77.57%
Skin corrosion	-	0.9354	93.54%
Ames mutagenesis	+	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4739	47.39%
Micronuclear	+	0.8300	83.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.8485	84.85%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.6808	68.08%
Acute Oral Toxicity (c)	III	0.5072	50.72%
Estrogen receptor binding	+	0.8392	83.92%
Androgen receptor binding	+	0.6602	66.02%
Thyroid receptor binding	+	0.6763	67.63%
Glucocorticoid receptor binding	+	0.6615	66.15%
Aromatase binding	+	0.8848	88.48%
PPAR gamma	-	0.5955	59.55%
Honey bee toxicity	-	0.9357	93.57%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	-	0.5324	53.24%

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	97.48%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.97%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.49%	86.33%
CHEMBL4208	P20618	Proteasome component C5	91.24%	90.00%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	89.81%	85.30%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.89%	96.00%
CHEMBL2581	P07339	Cathepsin D	83.50%	98.95%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	83.23%	93.65%
CHEMBL1929	P47989	Xanthine dehydrogenase	81.43%	96.12%
CHEMBL3492	P49721	Proteasome Macropain subunit	80.40%	90.24%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 643768
• LOTUS: LTS0153768
• wikiData: Q105022465