Proximicin A

Details

• Internal ID: 9343bb2d-9227-4442-8b7a-3500c6bc0aa4
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > 2-heteroaryl carboxamides
• IUPAC Name: methyl N-[5-[(5-carbamoylfuran-3-yl)carbamoyl]furan-3-yl]carbamate
• SMILES (Canonical): COC(=O)NC1=COC(=C1)C(=O)NC2=COC(=C2)C(=O)N
• SMILES (Isomeric): COC(=O)NC1=COC(=C1)C(=O)NC2=COC(=C2)C(=O)N
• InChI: InChI=1S/C12H11N3O6/c1-19-12(18)15-7-3-9(21-5-7)11(17)14-6-2-8(10(13)16)20-4-6/h2-5H,1H3,(H2,13,16)(H,14,17)(H,15,18)
• InChI Key: LUNJGRUKBOURFM-UHFFFAOYSA-N
• Popularity: 12 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₁N₃O₆
• Molecular Weight: 293.23 g/mol
• Exact Mass: 293.06478508 g/mol
• Topological Polar Surface Area (TPSA): 137.00 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 1.40
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

• CHEMBL561854
• SCHEMBL16483685
• methyl N-[5-[(5-carbamoylfuran-3-yl)carbamoyl]furan-3-yl]carbamate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7556	75.56%
Caco-2	-	0.5412	54.12%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6331	63.31%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9382	93.82%
OATP1B3 inhibitior	+	0.9438	94.38%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.7636	76.36%
P-glycoprotein inhibitior	-	0.8274	82.74%
P-glycoprotein substrate	-	0.8654	86.54%
CYP3A4 substrate	-	0.5539	55.39%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8544	85.44%
CYP3A4 inhibition	-	0.9665	96.65%
CYP2C9 inhibition	-	0.7744	77.44%
CYP2C19 inhibition	-	0.8919	89.19%
CYP2D6 inhibition	-	0.9347	93.47%
CYP1A2 inhibition	+	0.5728	57.28%
CYP2C8 inhibition	-	0.7924	79.24%
CYP inhibitory promiscuity	-	0.9234	92.34%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7550	75.50%
Carcinogenicity (trinary)	Non-required	0.5327	53.27%
Eye corrosion	-	0.9851	98.51%
Eye irritation	-	0.8300	83.00%
Skin irritation	-	0.8343	83.43%
Skin corrosion	-	0.9625	96.25%
Ames mutagenesis	+	0.5346	53.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.4528	45.28%
Micronuclear	+	0.9200	92.00%
Hepatotoxicity	+	0.5284	52.84%
skin sensitisation	-	0.9211	92.11%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	+	0.5831	58.31%
Acute Oral Toxicity (c)	III	0.7228	72.28%
Estrogen receptor binding	+	0.6705	67.05%
Androgen receptor binding	+	0.6923	69.23%
Thyroid receptor binding	+	0.5764	57.64%
Glucocorticoid receptor binding	+	0.6066	60.66%
Aromatase binding	+	0.7222	72.22%
PPAR gamma	+	0.5898	58.98%
Honey bee toxicity	-	0.8217	82.17%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.6445	64.45%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.92%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	92.13%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.08%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.93%	91.11%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	89.83%	87.67%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.52%	99.17%
CHEMBL2243	O00519	Anandamide amidohydrolase	86.53%	97.53%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	85.42%	94.42%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	84.51%	81.11%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.35%	91.07%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.79%	95.56%
CHEMBL4208	P20618	Proteasome component C5	80.88%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 24829330
• LOTUS: LTS0263890
• wikiData: Q77484828