Antibiotic Bu 2545

Details

• Internal ID: 628efd42-f28f-46c5-9353-0f4860840064
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Proline and derivatives
• IUPAC Name: N-[2-methoxy-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-1-methylpyrrolidine-2-carboxamide
• InChI: InChI=1S/C16H30N2O6S/c1-8(23-3)10(17-15(22)9-6-5-7-18(9)2)14-12(20)11(19)13(21)16(24-14)25-4/h8-14,16,19-21H,5-7H2,1-4H3,(H,17,22)
• InChI Key: WVXCVWNSJUNIRQ-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₃₀N₂O₆S
• Molecular Weight: 378.50 g/mol
• Exact Mass: 378.18245785 g/mol
• Topological Polar Surface Area (TPSA): 137.00 Ų
• XlogP: -0.70
• Atomic LogP (AlogP): -1.23
• H-Bond Acceptor: 8
• H-Bond Donor: 4
• Rotatable Bonds: 6

Synonyms

• 75007-09-9
• Antibiotic Bu-2545
• Bu 2545
• D-erythro-alpha-D-galacto-Octopyranoside, methyl 6,8-dideoxy-7-O-methyl-6-(((1-methyl-2-pyrrolidinyl)carbonyl)amino)-1-thio-, (S)-
• N-[2-methoxy-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-1-methylpyrrolidine-2-carboxamide
• BU-2545
• DTXSID20996512
• Methyl 6,8-dideoxy-6-{[hydroxy(1-methylpyrrolidin-2-yl)methylidene]amino}-7-O-methyl-1-thiooctopyranoside

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9672	96.72%
Caco-2	-	0.6290	62.90%
Blood Brain Barrier	-	0.9500	95.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Lysosomes	0.5542	55.42%
OATP2B1 inhibitior	-	0.8542	85.42%
OATP1B1 inhibitior	+	0.9323	93.23%
OATP1B3 inhibitior	+	0.9323	93.23%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8660	86.60%
P-glycoprotein inhibitior	-	0.8369	83.69%
P-glycoprotein substrate	+	0.6696	66.96%
CYP3A4 substrate	+	0.6781	67.81%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8022	80.22%
CYP3A4 inhibition	-	0.9418	94.18%
CYP2C9 inhibition	-	0.8870	88.70%
CYP2C19 inhibition	-	0.9137	91.37%
CYP2D6 inhibition	-	0.9164	91.64%
CYP1A2 inhibition	-	0.8910	89.10%
CYP2C8 inhibition	-	0.9519	95.19%
CYP inhibitory promiscuity	-	0.9466	94.66%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6573	65.73%
Eye corrosion	-	0.9866	98.66%
Eye irritation	-	0.9939	99.39%
Skin irritation	-	0.7522	75.22%
Skin corrosion	-	0.9201	92.01%
Ames mutagenesis	-	0.5678	56.78%
Human Ether-a-go-go-Related Gene inhibition	-	0.6650	66.50%
Micronuclear	+	0.7200	72.00%
Hepatotoxicity	+	0.6301	63.01%
skin sensitisation	-	0.8650	86.50%
Respiratory toxicity	+	0.8778	87.78%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.9875	98.75%
Nephrotoxicity	+	0.6811	68.11%
Acute Oral Toxicity (c)	III	0.7163	71.63%
Estrogen receptor binding	+	0.5841	58.41%
Androgen receptor binding	-	0.7715	77.15%
Thyroid receptor binding	+	0.6107	61.07%
Glucocorticoid receptor binding	-	0.7685	76.85%
Aromatase binding	-	0.6164	61.64%
PPAR gamma	+	0.5697	56.97%
Honey bee toxicity	-	0.7687	76.87%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	-	0.5534	55.34%

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	97.46%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.55%	98.95%
CHEMBL4588	P22894	Matrix metalloproteinase 8	94.18%	94.66%
CHEMBL332	P03956	Matrix metalloproteinase-1	93.69%	94.50%
CHEMBL321	P14780	Matrix metalloproteinase 9	92.22%	92.12%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	91.63%	98.33%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	91.62%	92.38%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	90.71%	98.24%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.37%	90.71%
CHEMBL4208	P20618	Proteasome component C5	90.21%	90.00%
CHEMBL4040	P28482	MAP kinase ERK2	90.02%	83.82%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	89.68%	95.71%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.12%	97.14%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	89.09%	95.36%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.65%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.13%	94.45%
CHEMBL274	P51681	C-C chemokine receptor type 5	86.99%	98.77%
CHEMBL5255	O00206	Toll-like receptor 4	86.90%	92.50%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	86.84%	91.03%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	86.79%	98.46%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	86.50%	97.47%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.00%	93.56%
CHEMBL5203	P33316	dUTP pyrophosphatase	85.57%	99.18%
CHEMBL333	P08253	Matrix metalloproteinase-2	85.37%	96.31%
CHEMBL340	P08684	Cytochrome P450 3A4	85.16%	91.19%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.03%	94.33%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.08%	96.47%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.59%	97.25%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.18%	93.04%
CHEMBL4073	P09237	Matrix metalloproteinase 7	82.49%	97.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.29%	95.89%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.19%	91.07%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.77%	89.50%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	81.33%	99.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.28%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.65%	99.23%
CHEMBL204	P00734	Thrombin	80.37%	96.01%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 173326
• LOTUS: LTS0225894
• wikiData: Q82988317