[6-[[(3aS,7R,7aS)-7-hydroxy-4-oxo-1,3a,5,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-yl]amino]-5-[[(3S)-3-acetamido-6-[[(3S)-3-amino-6-[[(4S)-4,7-diamino-2-oxoheptyl]amino]hexanoyl]amino]hexanoyl]amino]-3,4-dihydroxyoxan-2-yl]methyl carbamate

Details

• Internal ID: f642ed3e-9080-4c52-ba45-262e83f21f23
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Glycosylamines
• IUPAC Name: [6-[[(3aS,7R,7aS)-7-hydroxy-4-oxo-1,3a,5,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-yl]amino]-5-[[(3S)-3-acetamido-6-[[(3S)-3-amino-6-[[(4S)-4,7-diamino-2-oxoheptyl]amino]hexanoyl]amino]hexanoyl]amino]-3,4-dihydroxyoxan-2-yl]methyl carbamate
• InChI: InChI=1S/C34H62N12O11/c1-17(47)42-20(7-4-10-40-24(50)12-19(37)6-3-9-39-14-21(48)11-18(36)5-2-8-35)13-25(51)43-28-30(53)29(52)23(16-56-33(38)55)57-32(28)46-34-44-26-22(49)15-41-31(54)27(26)45-34/h18-20,22-23,26-30,32,39,49,52-53H,2-16,35-37H2,1H3,(H2,38,55)(H,40,50)(H,41,54)(H,42,47)(H,43,51)(H2,44,45,46)/t18-,19-,20-,22+,23?,26+,27-,28?,29?,30?,32?/m0/s1
• InChI Key: SBZZIAKATIBEOF-ICFBGCGWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₆₂N₁₂O₁₁
• Molecular Weight: 814.90 g/mol
• Exact Mass: 814.46610084 g/mol
• Topological Polar Surface Area (TPSA): 382.00 Ų
• XlogP: -7.60
• Atomic LogP (AlogP): -6.31
• H-Bond Acceptor: 18
• H-Bond Donor: 14
• Rotatable Bonds: 24

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5255	52.55%
Caco-2	-	0.8633	86.33%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.4036	40.36%
OATP2B1 inhibitior	-	0.8609	86.09%
OATP1B1 inhibitior	+	0.8305	83.05%
OATP1B3 inhibitior	+	0.9402	94.02%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.8108	81.08%
P-glycoprotein inhibitior	+	0.7355	73.55%
P-glycoprotein substrate	+	0.8294	82.94%
CYP3A4 substrate	+	0.7259	72.59%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8216	82.16%
CYP3A4 inhibition	-	0.9397	93.97%
CYP2C9 inhibition	-	0.8904	89.04%
CYP2C19 inhibition	-	0.8737	87.37%
CYP2D6 inhibition	-	0.8967	89.67%
CYP1A2 inhibition	-	0.8646	86.46%
CYP2C8 inhibition	+	0.7139	71.39%
CYP inhibitory promiscuity	-	0.9785	97.85%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5840	58.40%
Eye corrosion	-	0.9842	98.42%
Eye irritation	-	0.9018	90.18%
Skin irritation	-	0.7610	76.10%
Skin corrosion	-	0.9220	92.20%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4574	45.74%
Micronuclear	+	0.8000	80.00%
Hepatotoxicity	-	0.6101	61.01%
skin sensitisation	-	0.8234	82.34%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.6615	66.15%
Acute Oral Toxicity (c)	III	0.5322	53.22%
Estrogen receptor binding	+	0.7997	79.97%
Androgen receptor binding	+	0.6388	63.88%
Thyroid receptor binding	+	0.5170	51.70%
Glucocorticoid receptor binding	+	0.5709	57.09%
Aromatase binding	+	0.6830	68.30%
PPAR gamma	+	0.7076	70.76%
Honey bee toxicity	-	0.7110	71.10%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	-	0.7476	74.76%

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	99.80%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.63%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.22%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.68%	94.45%
CHEMBL2581	P07339	Cathepsin D	97.18%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.64%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.91%	99.17%
CHEMBL5103	Q969S8	Histone deacetylase 10	94.64%	90.08%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	93.16%	96.90%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	93.07%	96.28%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	92.93%	89.34%
CHEMBL2094135	Q96BI3	Gamma-secretase	91.73%	98.05%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	91.73%	98.33%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	90.89%	95.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.78%	99.23%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	90.29%	97.21%
CHEMBL2413	P32246	C-C chemokine receptor type 1	89.44%	89.50%
CHEMBL2514	O95665	Neurotensin receptor 2	88.96%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	87.73%	94.73%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	87.30%	93.10%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	86.97%	82.86%
CHEMBL2996	Q05655	Protein kinase C delta	86.94%	97.79%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.66%	94.33%
CHEMBL4630	O14757	Serine/threonine-protein kinase Chk1	86.50%	97.03%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	86.31%	95.64%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.68%	90.71%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	85.24%	96.21%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	85.20%	95.00%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	83.59%	85.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.44%	95.50%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	82.04%	92.32%
CHEMBL255	P29275	Adenosine A2b receptor	81.61%	98.59%
CHEMBL3310	Q96DB2	Histone deacetylase 11	81.42%	88.56%
CHEMBL3437	Q16853	Amine oxidase, copper containing	81.13%	94.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.65%	95.50%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	80.19%	80.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163188363
• LOTUS: LTS0233053
• wikiData: Q105249818