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

Details

• Internal ID: 593aee3b-aa79-474a-a484-73504700b476
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (2S)-5-[acetyl(hydroxy)amino]-N-[(2S)-3-hydroxy-1-[hydroxy-[(4S)-5-[[(2S)-3-hydroxy-1-[[(3R)-1-hydroxy-2-oxopiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-4-(methylamino)-5-oxopentyl]amino]-1-oxopropan-2-yl]-2-(methylamino)pentanamide
• InChI: InChI=1S/C25H46N8O11/c1-15(36)31(42)10-4-7-17(27-3)22(38)30-20(14-35)25(41)33(44)11-5-8-16(26-2)21(37)29-19(13-34)23(39)28-18-9-6-12-32(43)24(18)40/h16-20,26-27,34-35,42-44H,4-14H2,1-3H3,(H,28,39)(H,29,37)(H,30,38)/t16-,17-,18+,19-,20-/m0/s1
• InChI Key: LPPHSQILNCCYPX-KNJMJIDISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₄₆N₈O₁₁
• Molecular Weight: 634.70 g/mol
• Exact Mass: 634.32860431 g/mol
• Topological Polar Surface Area (TPSA): 273.00 Ų
• XlogP: -4.20
• Atomic LogP (AlogP): -4.37
• H-Bond Acceptor: 13
• H-Bond Donor: 10
• Rotatable Bonds: 19

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8005	80.05%
Caco-2	-	0.8574	85.74%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6048	60.48%
OATP2B1 inhibitior	-	0.5679	56.79%
OATP1B1 inhibitior	+	0.9030	90.30%
OATP1B3 inhibitior	+	0.9317	93.17%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.5643	56.43%
P-glycoprotein inhibitior	+	0.6908	69.08%
P-glycoprotein substrate	+	0.7357	73.57%
CYP3A4 substrate	+	0.6597	65.97%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7818	78.18%
CYP3A4 inhibition	-	0.9060	90.60%
CYP2C9 inhibition	-	0.8526	85.26%
CYP2C19 inhibition	-	0.8658	86.58%
CYP2D6 inhibition	-	0.8941	89.41%
CYP1A2 inhibition	-	0.9015	90.15%
CYP2C8 inhibition	-	0.8581	85.81%
CYP inhibitory promiscuity	-	0.9955	99.55%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7400	74.00%
Carcinogenicity (trinary)	Non-required	0.5195	51.95%
Eye corrosion	-	0.9803	98.03%
Eye irritation	-	0.9083	90.83%
Skin irritation	-	0.7573	75.73%
Skin corrosion	-	0.9274	92.74%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6349	63.49%
Micronuclear	+	0.8400	84.00%
Hepatotoxicity	-	0.5916	59.16%
skin sensitisation	-	0.8466	84.66%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	+	0.7311	73.11%
Acute Oral Toxicity (c)	III	0.5912	59.12%
Estrogen receptor binding	+	0.7636	76.36%
Androgen receptor binding	+	0.5546	55.46%
Thyroid receptor binding	+	0.5461	54.61%
Glucocorticoid receptor binding	+	0.5486	54.86%
Aromatase binding	+	0.6343	63.43%
PPAR gamma	+	0.5891	58.91%
Honey bee toxicity	-	0.8957	89.57%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	-	0.8879	88.79%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.26%	98.95%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	96.89%	98.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.51%	96.09%
CHEMBL3837	P07711	Cathepsin L	96.22%	96.61%
CHEMBL4588	P22894	Matrix metalloproteinase 8	95.34%	94.66%
CHEMBL321	P14780	Matrix metalloproteinase 9	95.28%	92.12%
CHEMBL5103	Q969S8	Histone deacetylase 10	93.58%	90.08%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	92.03%	93.10%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.53%	93.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.41%	94.45%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.38%	93.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	88.06%	96.38%
CHEMBL340	P08684	Cytochrome P450 3A4	87.71%	91.19%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	87.64%	95.36%
CHEMBL2514	O95665	Neurotensin receptor 2	87.63%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.59%	99.17%
CHEMBL220	P22303	Acetylcholinesterase	87.43%	94.45%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.44%	94.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.40%	95.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	86.40%	96.90%
CHEMBL267	P12931	Tyrosine-protein kinase SRC	85.45%	95.69%
CHEMBL333	P08253	Matrix metalloproteinase-2	85.28%	96.31%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.63%	90.71%
CHEMBL5028	O14672	ADAM10	84.53%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.49%	95.89%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	84.39%	97.50%
CHEMBL237	P41145	Kappa opioid receptor	84.27%	98.10%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.61%	96.47%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	83.60%	95.00%
CHEMBL259	P32245	Melanocortin receptor 4	83.56%	95.38%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.34%	95.56%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	83.25%	91.03%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.57%	97.14%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	82.26%	97.64%
CHEMBL2094135	Q96BI3	Gamma-secretase	82.25%	98.05%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.85%	91.24%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.84%	95.89%
CHEMBL1075317	P61964	WD repeat-containing protein 5	81.66%	96.33%
CHEMBL4073	P09237	Matrix metalloproteinase 7	81.57%	97.56%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	80.71%	97.86%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.65%	82.69%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162820752
• LOTUS: LTS0015361
• wikiData: Q105155311