Allomycin

Details

• Internal ID: 9b074012-11e4-4c5e-9e23-2d3db0bc60bb
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
• IUPAC Name: 4-[(2-amino-3-hydroxy-2-methylpropanoyl)amino]-N-[1-[5-[5-(dimethylamino)-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-2-oxopyrimidin-4-yl]benzamide
• InChI: InChI=1S/C29H42N6O9/c1-15-19(44-26-24(38)23(37)22(34(4)5)16(2)43-26)10-11-21(42-15)35-13-12-20(33-28(35)41)32-25(39)17-6-8-18(9-7-17)31-27(40)29(3,30)14-36/h6-9,12-13,15-16,19,21-24,26,36-38H,10-11,14,30H2,1-5H3,(H,31,40)(H,32,33,39,41)
• InChI Key: HDNVYHWHCVTDIV-UHFFFAOYSA-N
• Popularity: 10 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₂N₆O₉
• Molecular Weight: 618.70 g/mol
• Exact Mass: 618.30132694 g/mol
• Topological Polar Surface Area (TPSA): 209.00 Ų
• XlogP: -1.00
• Atomic LogP (AlogP): -0.38
• H-Bond Acceptor: 13
• H-Bond Donor: 6
• Rotatable Bonds: 9

Synonyms

• Amicetin-A
• Allomycin
• NSC5340
• 17650-86-1
• 4-[(2-amino-3-hydroxy-2-methylpropanoyl)amino]-N-[1-[5-[5-(dimethylamino)-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-2-oxopyrimidin-4-yl]benzamide
• NSC 5340
• D-13
• 4-[(2-Amino-3-hydroxy-2-methylpropanoyl)amino]-N-[1-[(2R,5S,6R)-5-[(2R,3R,4S,5S,6R)-5-(dimethylamino)-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-2-oxopyrimidin-4-yl]benzamide
• U-4761
• NSC-5340
• N-[1-(5-{[4,6-Dideoxy-4-(dimethylamino)hexopyranosyl]oxy}-6-methyltetrahydro-2H-pyran-2-yl)-2-oxo-1,2-dihydropyrimidin-4-yl]-4-[(2-methylseryl)amino]benzamide
• SCHEMBL692022
• HDNVYHWHCVTDIV-UHFFFAOYSA-N
• Benzamide, 4-[[(2S)-2-amino-3-hydroxy-2-methyl-1-oxopropyl]amino]-N-[1-[(2R,5S,6R)-5-[[4,6-dideoxy-4-(dimethylamino)-.alpha.-D-glucopyranosyl]oxy]tetrahydro-6-methyl-2H-pyran-2-yl]-1,2-dihydro-2-oxo-4-pyrimidinyl]-
• WLN: T6OTJ B1 CN1&1 DQ EQ FO- CT6OTJ B1 F- AT6NVNJ DMVR DMVXZ1&1Q
• 4-[(2-amino-3-hydroxy-2-methyl-propanoyl)amino]-N-[1-[5-[5-(dimethylamino)-3,4-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6-methyl-tetrahydropyran-2-yl]-2-oxo-pyrimidin-4-yl]benzamide
• 4-[(2-Amino-3-hydroxy-2-methylpropanoyl)amino]-N-[1-(5-([4,6-dideoxy-4-(dimethylamino)hexopyranosyl]oxy)-6-methyltetrahydro-2H-pyran-2-yl)-2-oxo-1,2-dihydro-4-pyrimidinyl]benzamide #
• Benzamide, 4-((2-amino-3-hydroxy-2-methyl-1-oxopropyl)amino)-N-(1-(5-((4,6-dideoxy-4-(dimethylamino)-.alpha.-D-glucopyranosyl)oxy)tetrahydro-6-methyl-2H-pyran-2-yl)-1,2-dihydro-2-oxo-4-pyrimidinyl)-, (2R-(2.alpha.(S*),5.beta.,6.alpha.))-
• Benzamide,2-dihydro-2-oxo-1-[2,3,6-trideoxy-4-O-[4,6-dideoxy-4-(dimethylamino)-.alpha.-D-glucopyranosyl]-.beta.-D-erythro-hexopyranosyl]-4-pyrimidinyl]-, (S)-
• Benzamide,6-dideoxy-4-(dimethylamino)-.alpha.-D-glucopyranosyl]oxy]tetrahydro-6-methyl-2H-pyran-2-yl]-1,2-dihydro-2-oxo-4-pyrimidinyl]-, [2R-[2.alpha.(S*),5.beta.,6.alpha.]]-
• Hydracrylanilide, 2-amino-4'-((1,2-dihydro-2-oxo-1-(2,3,6-trideoxy-4-O-(4,6-dideoxy-4-(dimethylamino)-.alpha.-D-glucopyranosyl)-.beta.-D-erythro-hexopyranosyl)-4-pyrimidinyl)carbamoyl)-2-methyl-
• Hydracrylanilide,2-dihydro-2-oxo-1-[2,3,6-trideoxy-4-O-[4,6-dideoxy-4-(dimethylamino)-.alpha.-D-glucopyranosyl]-.beta.-D-erythro-hexopyranosyl]-4-pyrimidinyl]carbamoyl]-2-methyl-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8308	83.08%
Caco-2	-	0.8642	86.42%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Lysosomes	0.6231	62.31%
OATP2B1 inhibitior	+	0.5729	57.29%
OATP1B1 inhibitior	+	0.8957	89.57%
OATP1B3 inhibitior	+	0.9350	93.50%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.7561	75.61%
BSEP inhibitior	+	0.9553	95.53%
P-glycoprotein inhibitior	+	0.7272	72.72%
P-glycoprotein substrate	+	0.6458	64.58%
CYP3A4 substrate	+	0.7005	70.05%
CYP2C9 substrate	-	0.7989	79.89%
CYP2D6 substrate	-	0.8344	83.44%
CYP3A4 inhibition	-	0.7581	75.81%
CYP2C9 inhibition	-	0.7813	78.13%
CYP2C19 inhibition	-	0.8043	80.43%
CYP2D6 inhibition	-	0.8592	85.92%
CYP1A2 inhibition	-	0.8058	80.58%
CYP2C8 inhibition	+	0.6530	65.30%
CYP inhibitory promiscuity	-	0.9511	95.11%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7200	72.00%
Carcinogenicity (trinary)	Non-required	0.6371	63.71%
Eye corrosion	-	0.9835	98.35%
Eye irritation	-	0.9326	93.26%
Skin irritation	-	0.7821	78.21%
Skin corrosion	-	0.9289	92.89%
Ames mutagenesis	-	0.7153	71.53%
Human Ether-a-go-go-Related Gene inhibition	-	0.6337	63.37%
Micronuclear	+	0.8300	83.00%
Hepatotoxicity	+	0.6796	67.96%
skin sensitisation	-	0.8596	85.96%
Respiratory toxicity	+	0.9000	90.00%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	+	0.4579	45.79%
Acute Oral Toxicity (c)	III	0.7740	77.40%
Estrogen receptor binding	+	0.7773	77.73%
Androgen receptor binding	+	0.7883	78.83%
Thyroid receptor binding	+	0.5586	55.86%
Glucocorticoid receptor binding	+	0.6564	65.64%
Aromatase binding	+	0.6534	65.34%
PPAR gamma	+	0.7565	75.65%
Honey bee toxicity	-	0.7960	79.60%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	-	0.4305	43.05%

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	95.29%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.17%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	93.52%	94.73%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	92.56%	93.10%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.89%	94.00%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	91.83%	81.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.82%	86.33%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	90.78%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	90.62%	96.90%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	90.38%	95.83%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.86%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.55%	95.89%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	89.45%	97.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.71%	99.23%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.49%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.28%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	87.13%	91.19%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	86.67%	96.38%
CHEMBL2096618	P11274	Bcr/Abl fusion protein	84.88%	85.83%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.43%	89.00%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	84.29%	94.42%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.97%	94.33%
CHEMBL3384	Q16512	Protein kinase N1	83.91%	80.71%
CHEMBL2581	P07339	Cathepsin D	83.37%	98.95%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	83.34%	87.67%
CHEMBL4530	P00488	Coagulation factor XIII	82.87%	96.00%
CHEMBL3232685	O00257	E3 SUMO-protein ligase CBX4	82.60%	93.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.40%	100.00%
CHEMBL4040	P28482	MAP kinase ERK2	80.57%	83.82%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 221187
• LOTUS: LTS0214070
• wikiData: Q105026445