[5-[(3-Acetamido-6-aminohexanoyl)amino]-3,4-dihydroxy-6-[(7-hydroxy-4-oxo-1,3a,5,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-yl)amino]oxan-2-yl]methyl carbamate

Details

• Internal ID: cb9c873c-db8f-43cd-a744-dc29f7f93591
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Glycosylamines
• IUPAC Name: [5-[(3-acetamido-6-aminohexanoyl)amino]-3,4-dihydroxy-6-[(7-hydroxy-4-oxo-1,3a,5,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-yl)amino]oxan-2-yl]methyl carbamate
• InChI: InChI=1S/C21H36N8O9/c1-8(30)25-9(3-2-4-22)5-12(32)26-15-17(34)16(33)11(7-37-20(23)36)38-19(15)29-21-27-13-10(31)6-24-18(35)14(13)28-21/h9-11,13-17,19,31,33-34H,2-7,22H2,1H3,(H2,23,36)(H,24,35)(H,25,30)(H,26,32)(H2,27,28,29)
• InChI Key: MYRPVAWPYJQSCI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₆N₈O₉
• Molecular Weight: 544.60 g/mol
• Exact Mass: 544.26052476 g/mol
• Topological Polar Surface Area (TPSA): 272.00 Ų
• XlogP: -5.80
• Atomic LogP (AlogP): -5.58
• H-Bond Acceptor: 13
• H-Bond Donor: 10
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5827	58.27%
Caco-2	-	0.8707	87.07%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.4418	44.18%
OATP2B1 inhibitior	-	0.5730	57.30%
OATP1B1 inhibitior	+	0.8549	85.49%
OATP1B3 inhibitior	+	0.9414	94.14%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.6933	69.33%
P-glycoprotein inhibitior	+	0.5912	59.12%
P-glycoprotein substrate	+	0.7523	75.23%
CYP3A4 substrate	+	0.6906	69.06%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8188	81.88%
CYP3A4 inhibition	-	0.9354	93.54%
CYP2C9 inhibition	-	0.8949	89.49%
CYP2C19 inhibition	-	0.8751	87.51%
CYP2D6 inhibition	-	0.9014	90.14%
CYP1A2 inhibition	-	0.8709	87.09%
CYP2C8 inhibition	+	0.5240	52.40%
CYP inhibitory promiscuity	-	0.9677	96.77%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5872	58.72%
Eye corrosion	-	0.9847	98.47%
Eye irritation	-	0.9441	94.41%
Skin irritation	-	0.7627	76.27%
Skin corrosion	-	0.9233	92.33%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5382	53.82%
Micronuclear	+	0.8200	82.00%
Hepatotoxicity	-	0.5601	56.01%
skin sensitisation	-	0.8222	82.22%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.6118	61.18%
Acute Oral Toxicity (c)	III	0.5349	53.49%
Estrogen receptor binding	+	0.6545	65.45%
Androgen receptor binding	+	0.5320	53.20%
Thyroid receptor binding	-	0.4920	49.20%
Glucocorticoid receptor binding	+	0.5746	57.46%
Aromatase binding	+	0.6659	66.59%
PPAR gamma	+	0.5529	55.29%
Honey bee toxicity	-	0.7869	78.69%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	-	0.6985	69.85%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.63%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.16%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.70%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.33%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.04%	97.09%
CHEMBL2581	P07339	Cathepsin D	93.71%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.59%	99.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	92.60%	89.34%
CHEMBL2094135	Q96BI3	Gamma-secretase	90.26%	98.05%
CHEMBL3401	O75469	Pregnane X receptor	89.60%	94.73%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	89.24%	96.90%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.56%	90.71%
CHEMBL5103	Q969S8	Histone deacetylase 10	87.99%	90.08%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	87.34%	92.29%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.85%	97.21%
CHEMBL2413	P32246	C-C chemokine receptor type 1	86.34%	89.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.40%	94.33%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	85.35%	82.86%
CHEMBL2996	Q05655	Protein kinase C delta	84.99%	97.79%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.82%	99.23%
CHEMBL3437	Q16853	Amine oxidase, copper containing	84.63%	94.00%
CHEMBL255	P29275	Adenosine A2b receptor	83.90%	98.59%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	82.86%	98.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.59%	95.50%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.45%	95.50%
CHEMBL2514	O95665	Neurotensin receptor 2	82.30%	100.00%
CHEMBL2850	P49840	Glycogen synthase kinase-3 alpha	81.96%	88.84%
CHEMBL5957	P21589	5'-nucleotidase	81.42%	97.78%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	81.00%	80.33%
CHEMBL3776	Q14790	Caspase-8	80.75%	97.06%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	80.59%	96.28%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.14%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 76020868
• LOTUS: LTS0234239
• wikiData: Q104172179