(2S,4R)-1-[(2S,3R)-3-hydroxy-2-(octadec-9-enoylamino)butanoyl]-N-[(2S)-1-[[(2S)-4-hydroxy-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]butan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylpyrrolidine-2-carboxamide

Details

• Internal ID: 261966bf-a35d-4949-965a-02b58a421c4d
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (2S,4R)-1-[(2S,3R)-3-hydroxy-2-(octadec-9-enoylamino)butanoyl]-N-[(2S)-1-[[(2S)-4-hydroxy-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]butan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylpyrrolidine-2-carboxamide
• InChI: InChI=1S/C40H71N5O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-34(49)43-36(31(6)48)40(53)45-26-29(4)25-33(45)38(51)44-35(28(2)3)39(52)42-32(23-24-46)37(50)41-30(5)27-47/h14-15,27-33,35-36,46,48H,7-13,16-26H2,1-6H3,(H,41,50)(H,42,52)(H,43,49)(H,44,51)/t29-,30+,31-,32+,33+,35+,36+/m1/s1
• InChI Key: CZLLOPRJUYUCQD-FNSOUZOJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₇₁N₅O₈
• Molecular Weight: 750.00 g/mol
• Exact Mass: 749.53026424 g/mol
• Topological Polar Surface Area (TPSA): 194.00 Ų
• XlogP: 6.30
• Atomic LogP (AlogP): 3.84
• H-Bond Acceptor: 8
• H-Bond Donor: 6
• Rotatable Bonds: 28

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8395	83.95%
Caco-2	-	0.8583	85.83%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.6291	62.91%
OATP2B1 inhibitior	+	0.5684	56.84%
OATP1B1 inhibitior	+	0.8194	81.94%
OATP1B3 inhibitior	+	0.8984	89.84%
MATE1 inhibitior	-	0.9412	94.12%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.9039	90.39%
P-glycoprotein inhibitior	+	0.7319	73.19%
P-glycoprotein substrate	+	0.7892	78.92%
CYP3A4 substrate	+	0.6822	68.22%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8472	84.72%
CYP3A4 inhibition	-	0.7361	73.61%
CYP2C9 inhibition	-	0.9002	90.02%
CYP2C19 inhibition	-	0.8784	87.84%
CYP2D6 inhibition	-	0.9054	90.54%
CYP1A2 inhibition	-	0.9229	92.29%
CYP2C8 inhibition	-	0.5974	59.74%
CYP inhibitory promiscuity	-	0.9532	95.32%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.6181	61.81%
Eye corrosion	-	0.9834	98.34%
Eye irritation	-	0.9061	90.61%
Skin irritation	-	0.7822	78.22%
Skin corrosion	-	0.8938	89.38%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5875	58.75%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	-	0.5715	57.15%
skin sensitisation	-	0.8881	88.81%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.6465	64.65%
Acute Oral Toxicity (c)	III	0.6698	66.98%
Estrogen receptor binding	+	0.8306	83.06%
Androgen receptor binding	+	0.5827	58.27%
Thyroid receptor binding	+	0.5220	52.20%
Glucocorticoid receptor binding	+	0.6304	63.04%
Aromatase binding	+	0.6450	64.50%
PPAR gamma	+	0.7161	71.61%
Honey bee toxicity	-	0.8529	85.29%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5789	57.89%
Fish aquatic toxicity	+	0.7125	71.25%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.55%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	98.95%	99.17%
CHEMBL4588	P22894	Matrix metalloproteinase 8	98.73%	94.66%
CHEMBL299	P17252	Protein kinase C alpha	98.27%	98.03%
CHEMBL4801	P29466	Caspase-1	97.40%	96.85%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	97.17%	98.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.48%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	96.03%	93.56%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	95.63%	95.71%
CHEMBL221	P23219	Cyclooxygenase-1	95.60%	90.17%
CHEMBL4072	P07858	Cathepsin B	95.51%	93.67%
CHEMBL220	P22303	Acetylcholinesterase	95.48%	94.45%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	95.35%	92.86%
CHEMBL3776	Q14790	Caspase-8	94.82%	97.06%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	94.76%	96.47%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	94.21%	92.38%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	94.09%	95.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	94.07%	97.21%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	93.80%	97.29%
CHEMBL2514	O95665	Neurotensin receptor 2	93.75%	100.00%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	93.29%	91.81%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	93.09%	93.10%
CHEMBL3837	P07711	Cathepsin L	92.91%	96.61%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	91.68%	92.08%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	90.40%	97.50%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	90.22%	96.28%
CHEMBL4227	P25090	Lipoxin A4 receptor	90.20%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	89.67%	93.00%
CHEMBL283	P08254	Matrix metalloproteinase 3	89.47%	97.29%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	89.06%	95.58%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.68%	97.14%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.63%	90.71%
CHEMBL321	P14780	Matrix metalloproteinase 9	88.26%	92.12%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.20%	97.25%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	88.15%	100.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	88.08%	89.50%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	88.03%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.86%	91.11%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	87.65%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	87.22%	91.19%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	87.07%	91.24%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	86.85%	96.90%
CHEMBL5103	Q969S8	Histone deacetylase 10	86.65%	90.08%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.50%	94.45%
CHEMBL325	Q13547	Histone deacetylase 1	86.35%	95.92%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	86.28%	95.36%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.65%	97.09%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	85.05%	88.42%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	84.81%	92.88%
CHEMBL5255	O00206	Toll-like receptor 4	84.80%	92.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.62%	96.00%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	84.61%	97.50%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	84.49%	95.27%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	84.23%	95.17%
CHEMBL236	P41143	Delta opioid receptor	83.81%	99.35%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	83.58%	98.94%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	83.52%	96.67%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	83.41%	97.47%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	83.40%	97.64%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.06%	94.33%
CHEMBL256	P0DMS8	Adenosine A3 receptor	82.68%	95.93%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.30%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.13%	95.50%
CHEMBL1801	P00747	Plasminogen	81.45%	92.44%
CHEMBL4662	P28074	Proteasome Macropain subunit MB1	81.31%	93.85%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.95%	95.56%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	80.62%	96.37%
CHEMBL5028	O14672	ADAM10	80.47%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163078554
• LOTUS: LTS0209813
• wikiData: Q104972875