[2-[2-[2-[[6-amino-2-[3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[[5-[[1-[2-[4-[4-[3-[4-[(3-amino-3-oxopropyl)amino]butylamino]propylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-4-methyl-5-oxopentan-2-yl]amino]-1-(1H-imidazol-5-yl)-3-oxopropoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] carbamate

Details

• Internal ID: f43f6262-5c43-437f-99d5-c7cb42dc87ac
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides > Hybrid glycopeptides
• IUPAC Name: [2-[2-[2-[[6-amino-2-[3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[[5-[[1-[2-[4-[4-[3-[4-[(3-amino-3-oxopropyl)amino]butylamino]propylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-4-methyl-5-oxopentan-2-yl]amino]-1-(1H-imidazol-5-yl)-3-oxopropoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] carbamate
• SMILES (Canonical): CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCCNCCCCNCCC(=O)N)O
• SMILES (Isomeric): CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCCNCCCCNCCC(=O)N)O
• InChI: InChI=1S/C60H94N20O22S2/c1-24-38(77-51(80-49(24)64)29(16-36(63)85)72-17-28(61)50(65)91)55(95)79-40(46(30-18-69-23-73-30)100-59-48(44(89)42(87)33(19-81)99-59)101-58-45(90)47(102-60(66)97)43(88)34(20-82)98-58)56(96)74-26(3)41(86)25(2)52(92)78-39(27(4)83)54(94)71-15-9-37-75-32(22-103-37)57-76-31(21-104-57)53(93)70-13-7-12-67-10-5-6-11-68-14-8-35(62)84/h18,21-23,25-29,33-34,39-48,58-59,67-68,72,81-83,86-90H,5-17,19-20,61H2,1-4H3,(H2,62,84)(H2,63,85)(H2,65,91)(H2,66,97)(H,69,73)(H,70,93)(H,71,94)(H,74,96)(H,78,92)(H,79,95)(H2,64,77,80)
• InChI Key: FLEOSJSDCPKPCJ-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₆₀H₉₄N₂₀O₂₂S₂
• Molecular Weight: 1511.60 g/mol
• Exact Mass: 1510.62929705 g/mol
• Topological Polar Surface Area (TPSA): 751.00 Ų
• XlogP: -9.40
• Atomic LogP (AlogP): -8.75
• H-Bond Acceptor: 34
• H-Bond Donor: 23
• Rotatable Bonds: 43

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7037	70.37%
Caco-2	-	0.8599	85.99%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.8429	84.29%
Subcellular localzation	Mitochondria	0.4705	47.05%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8004	80.04%
OATP1B3 inhibitior	+	0.9358	93.58%
MATE1 inhibitior	-	0.9219	92.19%
OCT2 inhibitior	-	0.8811	88.11%
BSEP inhibitior	+	0.9519	95.19%
P-glycoprotein inhibitior	+	0.7418	74.18%
P-glycoprotein substrate	+	0.8650	86.50%
CYP3A4 substrate	+	0.7556	75.56%
CYP2C9 substrate	-	0.5927	59.27%
CYP2D6 substrate	-	0.8483	84.83%
CYP3A4 inhibition	-	0.5439	54.39%
CYP2C9 inhibition	-	0.7575	75.75%
CYP2C19 inhibition	-	0.7421	74.21%
CYP2D6 inhibition	-	0.8816	88.16%
CYP1A2 inhibition	-	0.7913	79.13%
CYP2C8 inhibition	+	0.8567	85.67%
CYP inhibitory promiscuity	-	0.8273	82.73%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.5639	56.39%
Eye corrosion	-	0.9837	98.37%
Eye irritation	-	0.8954	89.54%
Skin irritation	-	0.7698	76.98%
Skin corrosion	-	0.9261	92.61%
Ames mutagenesis	+	0.9600	96.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7183	71.83%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	-	0.7250	72.50%
skin sensitisation	-	0.8518	85.18%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	+	0.6472	64.72%
Acute Oral Toxicity (c)	III	0.5858	58.58%
Estrogen receptor binding	-	0.5748	57.48%
Androgen receptor binding	+	0.8547	85.47%
Thyroid receptor binding	+	0.8264	82.64%
Glucocorticoid receptor binding	+	0.8473	84.73%
Aromatase binding	+	0.8537	85.37%
PPAR gamma	+	0.7758	77.58%
Honey bee toxicity	-	0.6112	61.12%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.7585	75.85%

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	99.67%	96.09%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	99.36%	96.21%
CHEMBL2581	P07339	Cathepsin D	98.68%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.23%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	97.79%	94.73%
CHEMBL2094135	Q96BI3	Gamma-secretase	97.64%	98.05%
CHEMBL4040	P28482	MAP kinase ERK2	97.40%	83.82%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	97.37%	95.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.04%	94.45%
CHEMBL2243	O00519	Anandamide amidohydrolase	95.89%	97.53%
CHEMBL3714130	P46095	G-protein coupled receptor 6	95.54%	97.36%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	95.47%	96.28%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	95.38%	99.23%
CHEMBL4208	P20618	Proteasome component C5	94.16%	90.00%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	94.04%	92.29%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.81%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.75%	99.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.99%	97.25%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	92.80%	96.90%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	92.29%	93.03%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.38%	93.56%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	90.72%	88.42%
CHEMBL213	P08588	Beta-1 adrenergic receptor	89.98%	95.56%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	89.69%	95.17%
CHEMBL5028	O14672	ADAM10	89.39%	97.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.51%	100.00%
CHEMBL4071	P08311	Cathepsin G	86.42%	94.64%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.31%	89.34%
CHEMBL2996	Q05655	Protein kinase C delta	86.26%	97.79%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	85.58%	82.86%
CHEMBL3437	Q16853	Amine oxidase, copper containing	85.20%	94.00%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	84.50%	98.33%
CHEMBL3776	Q14790	Caspase-8	84.46%	97.06%
CHEMBL2514	O95665	Neurotensin receptor 2	84.43%	100.00%
CHEMBL4296013	Q5VWK5	Interleukin-23 receptor	84.14%	88.00%
CHEMBL1993	P26358	DNA (cytosine-5)-methyltransferase 1	83.44%	95.44%
CHEMBL1881	P43116	Prostanoid EP2 receptor	83.22%	93.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.84%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.69%	97.09%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	81.41%	85.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.18%	94.33%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	81.12%	97.23%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	81.07%	95.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.80%	94.00%
CHEMBL1287628	Q9Y5S8	NADPH oxidase 1	80.62%	95.48%
CHEMBL1937	Q92769	Histone deacetylase 2	80.21%	94.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 74405818
• LOTUS: LTS0144163
• wikiData: Q104997006