BT1583

Details

• Internal ID: a2722cc5-d0c3-4593-972f-e17be2ff7809
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]hexanamide
• InChI: InChI=1S/C74H133N17O15/c1-18-45(16)61(91-65(97)51(26-23-33-77)81-66(98)52(34-38(2)3)85-70(102)56(78)46(17)92)74(106)90-60(44(14)15)73(105)89-59(43(12)13)71(103)82-50(25-20-22-32-76)64(96)88-58(42(10)11)72(104)86-53(35-39(4)5)67(99)80-49(24-19-21-31-75)63(95)84-55(37-47-27-29-48(93)30-28-47)68(100)83-54(36-40(6)7)69(101)87-57(41(8)9)62(79)94/h27-30,38-46,49-61,92-93H,18-26,31-37,75-78H2,1-17H3,(H2,79,94)(H,80,99)(H,81,98)(H,82,103)(H,83,100)(H,84,95)(H,85,102)(H,86,104)(H,87,101)(H,88,96)(H,89,105)(H,90,106)(H,91,97)/t45?,46?,49-,50+,51+,52-,53+,54-,55+,56-,57-,58-,59-,60-,61-/m0/s1
• InChI Key: BMPLJULLPXJNSX-YEKAFDBFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇₄H₁₃₃N₁₇O₁₅
• Molecular Weight: 1501.00 g/mol
• Exact Mass: 1500.01670660 g/mol
• Topological Polar Surface Area (TPSA): 537.00 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): -0.25
• H-Bond Acceptor: 19
• H-Bond Donor: 19
• Rotatable Bonds: 51

Synonyms

• RefChem:121786
• (2S)-6-Amino-2-(((2R)-2-(((2S)-2-(((2R)-6-amino-2-(((2S)-2-(((2S)-2-(((2S)-2-(((2R)-5-amino-2-(((2S)-2-(((2S)-2-amino-1,3-dihydroxybutylidene)amino)-1-hydroxy-4-methylpentylidene)amino)-1-hydroxypentylidene)amino)-1-hydroxy-3-methylpentylidene)amino)-1-hydroxy-3-methylbutylidene)amino)-1-hydroxy-3-methylbutylidene)amino)-1-hydroxyhexylidene)amino)-1-hydroxy-3-methylbutylidene)amino)-1-hydroxy-4-methylpentylidene)amino)-N-((1R)-1-(((1S)-1-(((1S)-1-(C-hydroxycarbonimidoyl)-2-methylpropyl)-C-hydroxycarbonimidoyl)-3-methylbutyl)-C-hydroxycarbonimidoyl)-2-(4-hydroxyphenyl)ethyl)hexanimidate
• (2S)-6-amino-2-(((2R)-2-(((2S)-2-(((2R)-6-amino-2-(((2S)-2-(((2S)-2-(((2S)-2-(((2R)-5-amino-2-(((2S)-2-(((2S)-2-amino-3-hydroxybutanoyl)amino)-4-methylpentanoyl)amino)pentanoyl)amino)-3-methylpentanoyl)amino)-3-methylbutanoyl)amino)-3-methylbutanoyl)amino)hexanoyl)amino)-3-methylbutanoyl)amino)-4-methylpentanoyl)amino)-N-((2R)-1-(((2S)-1-(((2S)-1-amino-3-methyl-1-oxobutan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)amino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl)hexanamide
• (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]hexanamide
• (2S)-6-Amino-2-{[(2R)-2-{[(2S)-2-{[(2R)-6-amino-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2R)-5-amino-2-{[(2S)-2-{[(2S)-2-amino-1,3-dihydroxybutylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1-hydroxypentylidene]amino}-1-hydroxy-3-methylpentylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-1-hydroxyhexylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-N-[(1R)-1-{[(1S)-1-{[(1S)-1-(C-hydroxycarbonimidoyl)-2-methylpropyl]-C-hydroxycarbonimidoyl}-3-methylbutyl]-C-hydroxycarbonimidoyl}-2-(4-hydroxyphenyl)ethyl]hexanimidate
• SCHEMBL29625505

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9280	92.80%
Caco-2	-	0.8610	86.10%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6429	64.29%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9128	91.28%
OATP1B3 inhibitior	+	0.9414	94.14%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9528	95.28%
P-glycoprotein inhibitior	+	0.7418	74.18%
P-glycoprotein substrate	+	0.8976	89.76%
CYP3A4 substrate	+	0.6479	64.79%
CYP2C9 substrate	-	0.6133	61.33%
CYP2D6 substrate	-	0.7290	72.90%
CYP3A4 inhibition	-	0.8187	81.87%
CYP2C9 inhibition	-	0.8777	87.77%
CYP2C19 inhibition	-	0.7563	75.63%
CYP2D6 inhibition	-	0.8398	83.98%
CYP1A2 inhibition	-	0.8678	86.78%
CYP2C8 inhibition	+	0.5667	56.67%
CYP inhibitory promiscuity	-	0.9594	95.94%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7811	78.11%
Carcinogenicity (trinary)	Non-required	0.6737	67.37%
Eye corrosion	-	0.9882	98.82%
Eye irritation	-	0.8957	89.57%
Skin irritation	-	0.8010	80.10%
Skin corrosion	-	0.9351	93.51%
Ames mutagenesis	-	0.7970	79.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.6983	69.83%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	+	0.5677	56.77%
skin sensitisation	-	0.8882	88.82%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.7818	78.18%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.5431	54.31%
Acute Oral Toxicity (c)	III	0.7647	76.47%
Estrogen receptor binding	+	0.6330	63.30%
Androgen receptor binding	+	0.7387	73.87%
Thyroid receptor binding	+	0.6303	63.03%
Glucocorticoid receptor binding	+	0.7547	75.47%
Aromatase binding	+	0.7496	74.96%
PPAR gamma	+	0.7625	76.25%
Honey bee toxicity	-	0.8905	89.05%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	-	0.3756	37.56%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.73%	98.95%
CHEMBL3837	P07711	Cathepsin L	99.73%	96.61%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	97.82%	97.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.47%	96.09%
CHEMBL2514	O95665	Neurotensin receptor 2	97.42%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	96.98%	93.56%
CHEMBL2094135	Q96BI3	Gamma-secretase	96.43%	98.05%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.24%	99.17%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	95.19%	100.00%
CHEMBL301	P24941	Cyclin-dependent kinase 2	93.30%	91.23%
CHEMBL1255126	O15151	Protein Mdm4	93.05%	90.20%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	92.33%	90.71%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	91.40%	93.10%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	90.44%	98.33%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	89.71%	85.00%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	88.88%	98.94%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.73%	97.21%
CHEMBL4506	Q96EB6	NAD-dependent deacetylase sirtuin 1	87.29%	88.33%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	86.96%	96.67%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	86.68%	96.90%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.56%	95.56%
CHEMBL2163183	Q9NXA8	NAD-dependent protein deacylase sirtuin-5, mitochondrial	86.54%	96.53%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.45%	95.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.13%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.85%	94.45%
CHEMBL4461	Q9NTG7	NAD-dependent deacetylase sirtuin 3	85.84%	94.36%
CHEMBL221	P23219	Cyclooxygenase-1	85.74%	90.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.23%	96.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.10%	95.89%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	84.09%	100.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	83.77%	90.24%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	82.34%	96.37%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.40%	91.11%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	80.91%	82.86%
CHEMBL4581	P52732	Kinesin-like protein 1	80.88%	93.18%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.58%	93.00%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	80.17%	92.80%
CHEMBL242	Q92731	Estrogen receptor beta	80.15%	98.35%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584674
• LOTUS: LTS0062672
• wikiData: Q77373786