[5-[[3-Acetamido-6-(3,6-diaminohexanoylamino)hexanoyl]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: f5e1b245-1977-4a1a-9a37-b6b461fc24c7
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Glycosylamines
• IUPAC Name: [5-[[3-acetamido-6-(3,6-diaminohexanoylamino)hexanoyl]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
• SMILES (Canonical): CC(=O)NC(CCCNC(=O)CC(CCCN)N)CC(=O)NC1C(C(C(OC1NC2=NC3C(N2)C(CNC3=O)O)COC(=O)N)O)O
• SMILES (Isomeric): CC(=O)NC(CCCNC(=O)CC(CCCN)N)CC(=O)NC1C(C(C(OC1NC2=NC3C(N2)C(CNC3=O)O)COC(=O)N)O)O
• InChI: InChI=1S/C27H48N10O10/c1-12(38)33-14(5-3-7-31-17(40)8-13(29)4-2-6-28)9-18(41)34-21-23(43)22(42)16(11-46-26(30)45)47-25(21)37-27-35-19-15(39)10-32-24(44)20(19)36-27/h13-16,19-23,25,39,42-43H,2-11,28-29H2,1H3,(H2,30,45)(H,31,40)(H,32,44)(H,33,38)(H,34,41)(H2,35,36,37)
• InChI Key: WJRALRAIXBIBCJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₈N₁₀O₁₀
• Molecular Weight: 672.70 g/mol
• Exact Mass: 672.35548777 g/mol
• Topological Polar Surface Area (TPSA): 327.00 Ų
• XlogP: -6.70
• Atomic LogP (AlogP): -5.96
• H-Bond Acceptor: 15
• H-Bond Donor: 12
• Rotatable Bonds: 16

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	-	0.8718	87.18%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.4418	44.18%
OATP2B1 inhibitior	-	0.5735	57.35%
OATP1B1 inhibitior	+	0.8443	84.43%
OATP1B3 inhibitior	+	0.9414	94.14%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.6081	60.81%
P-glycoprotein inhibitior	+	0.7094	70.94%
P-glycoprotein substrate	+	0.8083	80.83%
CYP3A4 substrate	+	0.7117	71.17%
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	+	0.6381	63.81%
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	-	0.9179	91.79%
Skin irritation	-	0.7627	76.27%
Skin corrosion	-	0.9233	92.33%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4826	48.26%
Micronuclear	+	0.8200	82.00%
Hepatotoxicity	-	0.6601	66.01%
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	-	0.6170	61.70%
Acute Oral Toxicity (c)	III	0.5349	53.49%
Estrogen receptor binding	+	0.7819	78.19%
Androgen receptor binding	+	0.5952	59.52%
Thyroid receptor binding	+	0.5427	54.27%
Glucocorticoid receptor binding	+	0.6245	62.45%
Aromatase binding	+	0.6915	69.15%
PPAR gamma	+	0.6658	66.58%
Honey bee toxicity	-	0.7288	72.88%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
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	99.95%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.54%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.00%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.07%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.59%	97.09%
CHEMBL2581	P07339	Cathepsin D	96.21%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.12%	99.17%
CHEMBL5103	Q969S8	Histone deacetylase 10	93.77%	90.08%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	93.07%	89.34%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	92.66%	96.90%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	92.20%	98.33%
CHEMBL2094135	Q96BI3	Gamma-secretase	92.10%	98.05%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.00%	99.23%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	90.36%	95.64%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	90.18%	97.21%
CHEMBL2996	Q05655	Protein kinase C delta	90.08%	97.79%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	88.95%	96.28%
CHEMBL2514	O95665	Neurotensin receptor 2	88.68%	100.00%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	88.09%	95.71%
CHEMBL2413	P32246	C-C chemokine receptor type 1	87.81%	89.50%
CHEMBL3401	O75469	Pregnane X receptor	86.90%	94.73%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	86.75%	93.10%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.66%	94.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.69%	90.71%
CHEMBL255	P29275	Adenosine A2b receptor	85.28%	98.59%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	85.28%	82.86%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	84.91%	96.21%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	84.50%	85.00%
CHEMBL3437	Q16853	Amine oxidase, copper containing	83.57%	94.00%
CHEMBL1937	Q92769	Histone deacetylase 2	82.49%	94.75%
CHEMBL3776	Q14790	Caspase-8	82.45%	97.06%
CHEMBL4630	O14757	Serine/threonine-protein kinase Chk1	81.64%	97.03%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.63%	97.25%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.53%	95.50%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	81.25%	92.29%
CHEMBL3310	Q96DB2	Histone deacetylase 11	81.11%	88.56%
CHEMBL5957	P21589	5'-nucleotidase	80.37%	97.78%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	80.19%	80.33%
CHEMBL340	P08684	Cytochrome P450 3A4	80.04%	91.19%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	80.02%	92.32%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 77914393
• LOTUS: LTS0233972
• wikiData: Q104200283