H-Gly-DL-Asn-DL-Nle-DL-Lys-DL-Pro-DL-aThr-DL-Thr-DL-aThr-DL-Thr-DL-Val-NH2

Details

• Internal ID: 87b70bf4-565f-4c7b-9fdd-5ba9179cbc7c
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: 2-[(2-aminoacetyl)amino]-N-[1-[[6-amino-1-[2-[[(3S)-1-[[(3R)-1-[[(3S)-1-[[(3R)-1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]butanediamide
• SMILES (Canonical): CCCCC(C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(C(C)O)C(=O)NC(C(C)O)C(=O)NC(C(C)O)C(=O)NC(C(C)O)C(=O)NC(C(C)C)C(=O)N)NC(=O)C(CC(=O)N)NC(=O)CN
• SMILES (Isomeric): CCCCC(C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC([C@H](C)O)C(=O)NC([C@@H](C)O)C(=O)NC([C@H](C)O)C(=O)NC([C@@H](C)O)C(=O)NC(C(C)C)C(=O)N)NC(=O)C(CC(=O)N)NC(=O)CN
• InChI: InChI=1S/C44H79N13O15/c1-8-9-13-25(50-38(66)27(18-29(47)62)49-30(63)19-46)37(65)51-26(14-10-11-16-45)44(72)57-17-12-15-28(57)39(67)53-32(21(4)58)41(69)55-34(23(6)60)43(71)56-35(24(7)61)42(70)54-33(22(5)59)40(68)52-31(20(2)3)36(48)64/h20-28,31-35,58-61H,8-19,45-46H2,1-7H3,(H2,47,62)(H2,48,64)(H,49,63)(H,50,66)(H,51,65)(H,52,68)(H,53,67)(H,54,70)(H,55,69)(H,56,71)/t21-,22+,23+,24-,25?,26?,27?,28?,31?,32?,33?,34?,35?/m0/s1
• InChI Key: CEKDMLGHRPVOHS-SLDJXUKOSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₇₉N₁₃O₁₅
• Molecular Weight: 1030.20 g/mol
• Exact Mass: 1029.58185886 g/mol
• Topological Polar Surface Area (TPSA): 472.00 Ų
• XlogP: -5.60
• Atomic LogP (AlogP): -7.33
• H-Bond Acceptor: 17
• H-Bond Donor: 16
• Rotatable Bonds: 32

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7932	79.32%
Caco-2	-	0.8598	85.98%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.4529	45.29%
OATP2B1 inhibitior	-	0.8631	86.31%
OATP1B1 inhibitior	+	0.8893	88.93%
OATP1B3 inhibitior	+	0.9203	92.03%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.8960	89.60%
P-glycoprotein inhibitior	+	0.7394	73.94%
P-glycoprotein substrate	+	0.8364	83.64%
CYP3A4 substrate	+	0.6921	69.21%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7836	78.36%
CYP3A4 inhibition	-	0.9157	91.57%
CYP2C9 inhibition	-	0.9037	90.37%
CYP2C19 inhibition	-	0.8589	85.89%
CYP2D6 inhibition	-	0.9181	91.81%
CYP1A2 inhibition	-	0.9234	92.34%
CYP2C8 inhibition	-	0.6282	62.82%
CYP inhibitory promiscuity	-	0.9721	97.21%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.6423	64.23%
Eye corrosion	-	0.9826	98.26%
Eye irritation	-	0.8973	89.73%
Skin irritation	-	0.7845	78.45%
Skin corrosion	-	0.8948	89.48%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3993	39.93%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	+	0.5316	53.16%
skin sensitisation	-	0.8914	89.14%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.5714	57.14%
Acute Oral Toxicity (c)	III	0.6630	66.30%
Estrogen receptor binding	+	0.7760	77.60%
Androgen receptor binding	+	0.6054	60.54%
Thyroid receptor binding	-	0.5154	51.54%
Glucocorticoid receptor binding	+	0.5488	54.88%
Aromatase binding	+	0.6858	68.58%
PPAR gamma	+	0.7225	72.25%
Honey bee toxicity	-	0.8717	87.17%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	-	0.5259	52.59%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	99.50%	98.33%
CHEMBL2581	P07339	Cathepsin D	99.31%	98.95%
CHEMBL4588	P22894	Matrix metalloproteinase 8	98.54%	94.66%
CHEMBL230	P35354	Cyclooxygenase-2	98.48%	89.63%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	98.43%	98.94%
CHEMBL2514	O95665	Neurotensin receptor 2	98.39%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.97%	96.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	97.28%	82.69%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	97.27%	97.21%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.82%	97.25%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	96.66%	92.38%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.31%	97.09%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	96.11%	98.24%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	95.96%	95.17%
CHEMBL4801	P29466	Caspase-1	95.83%	96.85%
CHEMBL237	P41145	Kappa opioid receptor	95.72%	98.10%
CHEMBL4123	P30989	Neurotensin receptor 1	95.41%	96.67%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	94.98%	96.47%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	94.63%	88.42%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	94.26%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	94.17%	93.56%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	94.12%	96.67%
CHEMBL3837	P07711	Cathepsin L	93.76%	96.61%
CHEMBL283	P08254	Matrix metalloproteinase 3	93.41%	97.29%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	93.36%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.29%	99.17%
CHEMBL3176	O43603	Galanin receptor 2	93.10%	98.89%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	92.98%	95.52%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	92.61%	96.95%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	92.47%	97.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	92.42%	93.00%
CHEMBL3437	Q16853	Amine oxidase, copper containing	92.19%	94.00%
CHEMBL340	P08684	Cytochrome P450 3A4	92.03%	91.19%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	91.79%	97.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.56%	94.45%
CHEMBL3468	P55210	Caspase-7	91.46%	95.68%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	91.07%	93.10%
CHEMBL4581	P52732	Kinesin-like protein 1	90.97%	93.18%
CHEMBL4227	P25090	Lipoxin A4 receptor	90.82%	100.00%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	90.69%	82.38%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	90.67%	99.77%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	90.60%	91.81%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.84%	96.00%
CHEMBL5203	P33316	dUTP pyrophosphatase	89.71%	99.18%
CHEMBL236	P41143	Delta opioid receptor	89.66%	99.35%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	89.39%	97.64%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	89.22%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.99%	91.11%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	88.79%	83.14%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	88.69%	96.28%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.58%	95.50%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	88.42%	92.86%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	88.06%	90.24%
CHEMBL221	P23219	Cyclooxygenase-1	87.69%	90.17%
CHEMBL4393	P39900	Matrix metalloproteinase 12	87.27%	92.22%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	87.16%	95.27%
CHEMBL333	P08253	Matrix metalloproteinase-2	86.57%	96.31%
CHEMBL3776	Q14790	Caspase-8	86.44%	97.06%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	86.31%	95.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.18%	97.14%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.11%	95.89%
CHEMBL2319	P06870	Kallikrein 1	86.07%	90.95%
CHEMBL3018	Q9Y5Y6	Matriptase	86.02%	98.33%
CHEMBL2094135	Q96BI3	Gamma-secretase	85.92%	98.05%
CHEMBL255	P29275	Adenosine A2b receptor	85.78%	98.59%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	85.33%	97.50%
CHEMBL259	P32245	Melanocortin receptor 4	85.25%	95.38%
CHEMBL274	P51681	C-C chemokine receptor type 5	84.90%	98.77%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	83.77%	95.71%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.69%	94.33%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.75%	100.00%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	82.58%	95.36%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	82.38%	96.11%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	82.13%	96.03%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	81.91%	97.86%
CHEMBL2885	P07451	Carbonic anhydrase III	81.85%	87.45%
CHEMBL4073	P09237	Matrix metalloproteinase 7	81.83%	97.56%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	81.76%	99.00%
CHEMBL249	P25103	Neurokinin 1 receptor	81.56%	99.17%
CHEMBL332	P03956	Matrix metalloproteinase-1	81.39%	94.50%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.08%	93.03%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.05%	89.50%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.93%	98.75%
CHEMBL1873	P00750	Tissue-type plasminogen activator	80.85%	93.33%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.33%	97.29%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584835
• LOTUS: LTS0235864
• wikiData: Q77376678