5-[formyl(hydroxy)amino]-N-[3-hydroxy-1-[hydroxy-[5-[[3-hydroxy-1-[[3-hydroxy-1-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-(methylamino)-5-oxopentyl]amino]-1-oxopropan-2-yl]-2-(methylamino)pentanamide

Details

• Internal ID: 37b15410-cad9-43f6-8d92-4bb601a12027
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: 5-[formyl(hydroxy)amino]-N-[3-hydroxy-1-[hydroxy-[5-[[3-hydroxy-1-[[3-hydroxy-1-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-(methylamino)-5-oxopentyl]amino]-1-oxopropan-2-yl]-2-(methylamino)pentanamide
• InChI: InChI=1S/C27H49N9O13/c1-28-16(6-3-9-34(47)15-40)23(42)33-21(14-39)27(46)36(49)10-4-7-17(29-2)22(41)31-20(13-38)25(44)32-19(12-37)24(43)30-18-8-5-11-35(48)26(18)45/h15-21,28-29,37-39,47-49H,3-14H2,1-2H3,(H,30,43)(H,31,41)(H,32,44)(H,33,42)
• InChI Key: IGLIXLYRGYBSKT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₉N₉O₁₃
• Molecular Weight: 707.70 g/mol
• Exact Mass: 707.34498265 g/mol
• Topological Polar Surface Area (TPSA): 323.00 Ų
• XlogP: -5.50
• Atomic LogP (AlogP): -6.28
• H-Bond Acceptor: 15
• H-Bond Donor: 12
• Rotatable Bonds: 23

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7979	79.79%
Caco-2	-	0.8588	85.88%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.5911	59.11%
OATP2B1 inhibitior	+	0.5696	56.96%
OATP1B1 inhibitior	+	0.8808	88.08%
OATP1B3 inhibitior	+	0.9338	93.38%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8787	87.87%
BSEP inhibitior	+	0.8089	80.89%
P-glycoprotein inhibitior	+	0.7170	71.70%
P-glycoprotein substrate	+	0.7710	77.10%
CYP3A4 substrate	+	0.6663	66.63%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7542	75.42%
CYP3A4 inhibition	-	0.9600	96.00%
CYP2C9 inhibition	-	0.8567	85.67%
CYP2C19 inhibition	-	0.8651	86.51%
CYP2D6 inhibition	-	0.9026	90.26%
CYP1A2 inhibition	-	0.9054	90.54%
CYP2C8 inhibition	-	0.7951	79.51%
CYP inhibitory promiscuity	-	0.9955	99.55%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7500	75.00%
Carcinogenicity (trinary)	Non-required	0.5306	53.06%
Eye corrosion	-	0.9806	98.06%
Eye irritation	-	0.9056	90.56%
Skin irritation	-	0.7552	75.52%
Skin corrosion	-	0.9279	92.79%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5816	58.16%
Micronuclear	+	0.8900	89.00%
Hepatotoxicity	-	0.6416	64.16%
skin sensitisation	-	0.8469	84.69%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	+	0.6953	69.53%
Acute Oral Toxicity (c)	III	0.5911	59.11%
Estrogen receptor binding	+	0.7513	75.13%
Androgen receptor binding	+	0.5540	55.40%
Thyroid receptor binding	+	0.5148	51.48%
Glucocorticoid receptor binding	-	0.4663	46.63%
Aromatase binding	+	0.6026	60.26%
PPAR gamma	+	0.6458	64.58%
Honey bee toxicity	-	0.8822	88.22%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	-	0.8904	89.04%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.20%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.34%	96.09%
CHEMBL3837	P07711	Cathepsin L	96.90%	96.61%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	96.62%	98.33%
CHEMBL321	P14780	Matrix metalloproteinase 9	96.40%	92.12%
CHEMBL4588	P22894	Matrix metalloproteinase 8	95.28%	94.66%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	92.56%	93.10%
CHEMBL5103	Q969S8	Histone deacetylase 10	91.33%	90.08%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.07%	95.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	89.98%	93.00%
CHEMBL4801	P29466	Caspase-1	89.36%	96.85%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.34%	90.71%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	89.31%	95.36%
CHEMBL340	P08684	Cytochrome P450 3A4	88.72%	91.19%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	88.71%	95.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.40%	99.17%
CHEMBL333	P08253	Matrix metalloproteinase-2	88.29%	96.31%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.05%	95.50%
CHEMBL2514	O95665	Neurotensin receptor 2	87.47%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.09%	93.56%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	86.94%	97.50%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.90%	96.47%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	86.51%	96.90%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.91%	94.33%
CHEMBL5028	O14672	ADAM10	85.18%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.24%	95.89%
CHEMBL4072	P07858	Cathepsin B	84.14%	93.67%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	83.96%	91.03%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.66%	94.45%
CHEMBL4073	P09237	Matrix metalloproteinase 7	83.28%	97.56%
CHEMBL2094135	Q96BI3	Gamma-secretase	83.19%	98.05%
CHEMBL1075317	P61964	WD repeat-containing protein 5	82.40%	96.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.92%	97.14%
CHEMBL267	P12931	Tyrosine-protein kinase SRC	81.84%	95.69%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.68%	95.89%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	81.04%	96.11%
CHEMBL259	P32245	Melanocortin receptor 4	80.55%	95.38%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	80.44%	83.14%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	80.17%	97.47%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 76044807
• LOTUS: LTS0143329
• wikiData: Q104168766