[(2R,3S)-3-[[(2S)-2-[[(2R,4R)-2,4-dimethyloctanoyl]-methylamino]-4-methylpentanoyl]amino]-4-[methyl-[(2S)-3-methyl-1-[(2S)-2-(2-methyl-5-oxo-2H-pyrrole-1-carbonyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-4-oxobutan-2-yl] acetate

Details

• Internal ID: 50c2404e-bf31-4869-b80f-dfda4940a339
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: [(2R,3S)-3-[[(2S)-2-[[(2R,4R)-2,4-dimethyloctanoyl]-methylamino]-4-methylpentanoyl]amino]-4-[methyl-[(2S)-3-methyl-1-[(2S)-2-(2-methyl-5-oxo-2H-pyrrole-1-carbonyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-4-oxobutan-2-yl] acetate
• InChI: InChI=1S/C39H65N5O8/c1-13-14-16-25(6)22-26(7)36(48)41(11)31(21-23(2)3)35(47)40-33(28(9)52-29(10)45)38(50)42(12)34(24(4)5)39(51)43-20-15-17-30(43)37(49)44-27(8)18-19-32(44)46/h18-19,23-28,30-31,33-34H,13-17,20-22H2,1-12H3,(H,40,47)/t25-,26-,27?,28-,30+,31+,33+,34+/m1/s1
• InChI Key: MNASOWORUXKEPP-MFEBLYKRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₆₅N₅O₈
• Molecular Weight: 732.00 g/mol
• Exact Mass: 731.48331405 g/mol
• Topological Polar Surface Area (TPSA): 154.00 Ų
• XlogP: 5.70
• Atomic LogP (AlogP): 3.94
• H-Bond Acceptor: 8
• H-Bond Donor: 1
• Rotatable Bonds: 18

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9178	91.78%
Caco-2	-	0.8296	82.96%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.5886	58.86%
OATP2B1 inhibitior	+	0.5721	57.21%
OATP1B1 inhibitior	+	0.8211	82.11%
OATP1B3 inhibitior	+	0.8951	89.51%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.6660	66.60%
P-glycoprotein inhibitior	+	0.7656	76.56%
P-glycoprotein substrate	+	0.8533	85.33%
CYP3A4 substrate	+	0.7272	72.72%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8856	88.56%
CYP3A4 inhibition	-	0.8205	82.05%
CYP2C9 inhibition	-	0.8645	86.45%
CYP2C19 inhibition	-	0.8238	82.38%
CYP2D6 inhibition	-	0.9159	91.59%
CYP1A2 inhibition	-	0.8617	86.17%
CYP2C8 inhibition	+	0.5361	53.61%
CYP inhibitory promiscuity	-	0.9183	91.83%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.6274	62.74%
Eye corrosion	-	0.9863	98.63%
Eye irritation	-	0.9108	91.08%
Skin irritation	-	0.8002	80.02%
Skin corrosion	-	0.9210	92.10%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4851	48.51%
Micronuclear	+	0.6400	64.00%
Hepatotoxicity	+	0.5367	53.67%
skin sensitisation	-	0.8953	89.53%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.6051	60.51%
Acute Oral Toxicity (c)	III	0.7434	74.34%
Estrogen receptor binding	+	0.7761	77.61%
Androgen receptor binding	+	0.6805	68.05%
Thyroid receptor binding	+	0.5420	54.20%
Glucocorticoid receptor binding	+	0.7341	73.41%
Aromatase binding	+	0.6634	66.34%
PPAR gamma	+	0.7054	70.54%
Honey bee toxicity	-	0.8014	80.14%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9390	93.90%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.89%	98.95%
CHEMBL332	P03956	Matrix metalloproteinase-1	98.62%	94.50%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.78%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	97.00%	93.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.68%	97.25%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	96.56%	98.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	95.83%	90.71%
CHEMBL3837	P07711	Cathepsin L	95.08%	96.61%
CHEMBL2514	O95665	Neurotensin receptor 2	94.80%	100.00%
CHEMBL4588	P22894	Matrix metalloproteinase 8	94.33%	94.66%
CHEMBL230	P35354	Cyclooxygenase-2	93.80%	89.63%
CHEMBL4208	P20618	Proteasome component C5	92.42%	90.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	92.12%	100.00%
CHEMBL237	P41145	Kappa opioid receptor	91.40%	98.10%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	91.40%	97.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.39%	99.17%
CHEMBL321	P14780	Matrix metalloproteinase 9	90.27%	92.12%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.95%	97.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.88%	91.11%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	88.82%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	88.47%	94.33%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	88.14%	93.10%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.02%	95.89%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	87.87%	97.64%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.11%	97.21%
CHEMBL4073	P09237	Matrix metalloproteinase 7	87.08%	97.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.91%	95.89%
CHEMBL5103	Q969S8	Histone deacetylase 10	86.21%	90.08%
CHEMBL255	P29275	Adenosine A2b receptor	85.30%	98.59%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.28%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.85%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	84.65%	91.19%
CHEMBL268	P43235	Cathepsin K	84.30%	96.85%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.91%	96.90%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.43%	95.56%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	81.98%	97.86%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	81.86%	98.24%
CHEMBL299	P17252	Protein kinase C alpha	81.84%	98.03%
CHEMBL5255	O00206	Toll-like receptor 4	81.77%	92.50%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.61%	96.21%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.39%	92.86%
CHEMBL3691	Q13822	Autotaxin	80.84%	96.39%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102330655
• LOTUS: LTS0046671
• wikiData: Q105168238