H-DL-Pyr-DL-Glu(OEt)-DL-Trp-DL-Ala-DL-Val-Gly-DL-His-DL-Phe-DL-Met-NH2

Details

• Internal ID: 664bd006-38e3-48e0-9074-dc785eb08a4d
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: ethyl 5-[[1-[[1-[[1-[[2-[[1-[[1-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-[(5-oxopyrrolidine-2-carbonyl)amino]pentanoate
• SMILES (Canonical): CCOC(=O)CCC(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(C)C(=O)NC(C(C)C)C(=O)NCC(=O)NC(CC3=CN=CN3)C(=O)NC(CC4=CC=CC=C4)C(=O)NC(CCSC)C(=O)N)NC(=O)C5CCC(=O)N5
• SMILES (Isomeric): CCOC(=O)CCC(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(C)C(=O)NC(C(C)C)C(=O)NCC(=O)NC(CC3=CN=CN3)C(=O)NC(CC4=CC=CC=C4)C(=O)NC(CCSC)C(=O)N)NC(=O)C5CCC(=O)N5
• InChI: InChI=1S/C53H71N13O12S/c1-6-78-44(69)19-17-38(63-48(72)37-16-18-42(67)60-37)49(73)65-40(23-32-25-56-35-15-11-10-14-34(32)35)50(74)59-30(4)47(71)66-45(29(2)3)53(77)57-27-43(68)61-41(24-33-26-55-28-58-33)52(76)64-39(22-31-12-8-7-9-13-31)51(75)62-36(46(54)70)20-21-79-5/h7-15,25-26,28-30,36-41,45,56H,6,16-24,27H2,1-5H3,(H2,54,70)(H,55,58)(H,57,77)(H,59,74)(H,60,67)(H,61,68)(H,62,75)(H,63,72)(H,64,76)(H,65,73)(H,66,71)
• InChI Key: NKKZGSHAJGPJFB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₃H₇₁N₁₃O₁₂S
• Molecular Weight: 1114.30 g/mol
• Exact Mass: 1113.50658592 g/mol
• Topological Polar Surface Area (TPSA): 401.00 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): -1.04
• H-Bond Acceptor: 14
• H-Bond Donor: 12
• Rotatable Bonds: 31

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9651	96.51%
Caco-2	-	0.8727	87.27%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Lysosomes	0.5277	52.77%
OATP2B1 inhibitior	-	0.8543	85.43%
OATP1B1 inhibitior	+	0.8007	80.07%
OATP1B3 inhibitior	+	0.9355	93.55%
MATE1 inhibitior	-	0.8809	88.09%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9824	98.24%
P-glycoprotein inhibitior	+	0.7456	74.56%
P-glycoprotein substrate	+	0.8532	85.32%
CYP3A4 substrate	+	0.7470	74.70%
CYP2C9 substrate	-	0.6198	61.98%
CYP2D6 substrate	-	0.8645	86.45%
CYP3A4 inhibition	-	0.8175	81.75%
CYP2C9 inhibition	-	0.6246	62.46%
CYP2C19 inhibition	-	0.7071	70.71%
CYP2D6 inhibition	-	0.8524	85.24%
CYP1A2 inhibition	-	0.8233	82.33%
CYP2C8 inhibition	+	0.7957	79.57%
CYP inhibitory promiscuity	-	0.8485	84.85%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6438	64.38%
Eye corrosion	-	0.9866	98.66%
Eye irritation	-	0.8982	89.82%
Skin irritation	-	0.7827	78.27%
Skin corrosion	-	0.9304	93.04%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7172	71.72%
Micronuclear	+	0.5700	57.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.8706	87.06%
Respiratory toxicity	+	0.9333	93.33%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.8966	89.66%
Acute Oral Toxicity (c)	III	0.5899	58.99%
Estrogen receptor binding	+	0.7218	72.18%
Androgen receptor binding	+	0.6236	62.36%
Thyroid receptor binding	+	0.6396	63.96%
Glucocorticoid receptor binding	+	0.6581	65.81%
Aromatase binding	+	0.7220	72.20%
PPAR gamma	+	0.6953	69.53%
Honey bee toxicity	-	0.6545	65.45%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9022	90.22%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.82%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	99.77%	89.63%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	99.57%	97.64%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	98.79%	97.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.45%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	98.20%	83.82%
CHEMBL259	P32245	Melanocortin receptor 4	97.83%	95.38%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	97.67%	98.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	97.06%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.00%	91.11%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	96.95%	91.81%
CHEMBL4644	P41968	Melanocortin receptor 3	96.33%	99.52%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.99%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.86%	94.45%
CHEMBL2535	P11166	Glucose transporter	95.82%	98.75%
CHEMBL221	P23219	Cyclooxygenase-1	95.67%	90.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.60%	99.17%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	95.30%	100.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	94.24%	90.08%
CHEMBL3310	Q96DB2	Histone deacetylase 11	94.24%	88.56%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	94.04%	88.42%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	93.33%	91.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.82%	99.23%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	90.81%	96.28%
CHEMBL4302	P08183	P-glycoprotein 1	90.70%	92.98%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	89.46%	93.03%
CHEMBL1255126	O15151	Protein Mdm4	89.36%	90.20%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.96%	96.00%
CHEMBL2431	P31751	Serine/threonine-protein kinase AKT2	88.54%	98.33%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	88.17%	98.24%
CHEMBL213	P08588	Beta-1 adrenergic receptor	87.95%	95.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.86%	96.47%
CHEMBL1287628	Q9Y5S8	NADPH oxidase 1	87.45%	95.48%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.86%	95.89%
CHEMBL5028	O14672	ADAM10	86.81%	97.50%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	86.35%	100.00%
CHEMBL255	P29275	Adenosine A2b receptor	85.91%	98.59%
CHEMBL1914	P06276	Butyrylcholinesterase	85.46%	95.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	85.34%	96.90%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.82%	95.50%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	84.25%	96.21%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	83.82%	96.67%
CHEMBL3202	P48147	Prolyl endopeptidase	83.75%	90.65%
CHEMBL4393	P39900	Matrix metalloproteinase 12	83.70%	92.22%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	82.45%	96.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.43%	85.14%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.42%	97.14%
CHEMBL2179	P04062	Beta-glucocerebrosidase	81.31%	85.31%
CHEMBL261	P00915	Carbonic anhydrase I	81.26%	96.76%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.91%	89.50%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	80.63%	82.86%
CHEMBL4588	P22894	Matrix metalloproteinase 8	80.56%	94.66%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.25%	89.00%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	80.24%	89.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162946360
• LOTUS: LTS0245943
• wikiData: Q105180634