H-Ser-Gly-D-Pro-Ala-Gly-Val-Leu-NH2

Details

• Internal ID: 9ce52e3c-8fd9-4e98-8463-ed05d59072f2
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: (2R)-1-[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
• InChI: InChI=1S/C26H46N8O8/c1-13(2)9-17(22(28)38)32-26(42)21(14(3)4)33-19(36)10-29-23(39)15(5)31-25(41)18-7-6-8-34(18)20(37)11-30-24(40)16(27)12-35/h13-18,21,35H,6-12,27H2,1-5H3,(H2,28,38)(H,29,39)(H,30,40)(H,31,41)(H,32,42)(H,33,36)/t15-,16-,17-,18+,21-/m0/s1
• InChI Key: PCDPZKVZUVQPFN-HQMXNFIDSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₄₆N₈O₈
• Molecular Weight: 598.70 g/mol
• Exact Mass: 598.34386046 g/mol
• Topological Polar Surface Area (TPSA): 255.00 Ų
• XlogP: -3.90
• Atomic LogP (AlogP): -3.81
• H-Bond Acceptor: 9
• H-Bond Donor: 8
• Rotatable Bonds: 16

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6194	61.94%
Caco-2	-	0.8630	86.30%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Lysosomes	0.5391	53.91%
OATP2B1 inhibitior	-	0.8581	85.81%
OATP1B1 inhibitior	+	0.9058	90.58%
OATP1B3 inhibitior	+	0.9271	92.71%
MATE1 inhibitior	-	0.9012	90.12%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7895	78.95%
P-glycoprotein inhibitior	+	0.6909	69.09%
P-glycoprotein substrate	+	0.7738	77.38%
CYP3A4 substrate	+	0.6600	66.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7954	79.54%
CYP3A4 inhibition	-	0.9061	90.61%
CYP2C9 inhibition	-	0.9326	93.26%
CYP2C19 inhibition	-	0.8948	89.48%
CYP2D6 inhibition	-	0.9275	92.75%
CYP1A2 inhibition	-	0.9400	94.00%
CYP2C8 inhibition	-	0.8026	80.26%
CYP inhibitory promiscuity	-	0.9868	98.68%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6178	61.78%
Eye corrosion	-	0.9788	97.88%
Eye irritation	-	0.9296	92.96%
Skin irritation	-	0.7840	78.40%
Skin corrosion	-	0.9154	91.54%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3828	38.28%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	+	0.5249	52.49%
skin sensitisation	-	0.8915	89.15%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.7082	70.82%
Acute Oral Toxicity (c)	III	0.6625	66.25%
Estrogen receptor binding	+	0.6884	68.84%
Androgen receptor binding	+	0.6482	64.82%
Thyroid receptor binding	+	0.5802	58.02%
Glucocorticoid receptor binding	+	0.5728	57.28%
Aromatase binding	+	0.6018	60.18%
PPAR gamma	+	0.6335	63.35%
Honey bee toxicity	-	0.8703	87.03%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	-	0.6714	67.14%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL230	P35354	Cyclooxygenase-2	99.77%	89.63%
CHEMBL2581	P07339	Cathepsin D	99.75%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.97%	96.09%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	97.81%	98.33%
CHEMBL236	P41143	Delta opioid receptor	97.54%	99.35%
CHEMBL4588	P22894	Matrix metalloproteinase 8	97.18%	94.66%
CHEMBL237	P41145	Kappa opioid receptor	96.53%	98.10%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	96.44%	96.03%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	96.34%	93.10%
CHEMBL221	P23219	Cyclooxygenase-1	95.81%	90.17%
CHEMBL2514	O95665	Neurotensin receptor 2	95.81%	100.00%
CHEMBL3176	O43603	Galanin receptor 2	95.78%	98.89%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	95.16%	92.38%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	94.85%	96.67%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	94.83%	98.24%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	94.61%	96.47%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.22%	97.09%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	94.09%	97.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.64%	97.25%
CHEMBL3837	P07711	Cathepsin L	93.46%	96.61%
CHEMBL204	P00734	Thrombin	93.45%	96.01%
CHEMBL3359	P21462	Formyl peptide receptor 1	93.14%	93.56%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	92.76%	99.77%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	92.40%	100.00%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	92.36%	95.71%
CHEMBL3437	Q16853	Amine oxidase, copper containing	91.75%	94.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.36%	90.71%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	91.24%	95.36%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	90.87%	98.94%
CHEMBL340	P08684	Cytochrome P450 3A4	90.51%	91.19%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	90.38%	97.64%
CHEMBL220	P22303	Acetylcholinesterase	90.11%	94.45%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	90.05%	97.47%
CHEMBL4208	P20618	Proteasome component C5	89.88%	90.00%
CHEMBL274	P51681	C-C chemokine receptor type 5	88.89%	98.77%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.54%	97.14%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	88.28%	89.33%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	88.26%	96.67%
CHEMBL283	P08254	Matrix metalloproteinase 3	88.17%	97.29%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	87.59%	97.29%
CHEMBL5103	Q969S8	Histone deacetylase 10	87.21%	90.08%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.88%	94.33%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.49%	93.00%
CHEMBL4073	P09237	Matrix metalloproteinase 7	86.32%	97.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.02%	100.00%
CHEMBL4801	P29466	Caspase-1	85.94%	96.85%
CHEMBL2094135	Q96BI3	Gamma-secretase	85.94%	98.05%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	85.68%	88.42%
CHEMBL259	P32245	Melanocortin receptor 4	85.18%	95.38%
CHEMBL1873	P00750	Tissue-type plasminogen activator	84.85%	93.33%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	84.62%	95.52%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	84.23%	95.27%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.20%	91.11%
CHEMBL332	P03956	Matrix metalloproteinase-1	84.17%	94.50%
CHEMBL3468	P55210	Caspase-7	83.99%	95.68%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.85%	94.45%
CHEMBL4461	Q9NTG7	NAD-dependent deacetylase sirtuin 3	83.30%	94.36%
CHEMBL4123	P30989	Neurotensin receptor 1	83.13%	96.67%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	82.85%	95.00%
CHEMBL3691	Q13822	Autotaxin	82.24%	96.39%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.16%	100.00%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	82.08%	97.50%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	81.93%	90.24%
CHEMBL4198	P98170	Inhibitor of apoptosis protein 3	81.61%	97.79%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	81.48%	97.43%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	81.39%	92.29%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.08%	96.95%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.01%	95.83%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.94%	97.21%
CHEMBL233	P35372	Mu opioid receptor	80.90%	97.93%
CHEMBL2083	P15090	Fatty acid binding protein adipocyte	80.84%	95.71%
CHEMBL5028	O14672	ADAM10	80.54%	97.50%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	80.54%	99.17%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.33%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.17%	95.89%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	80.01%	91.81%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163195376
• LOTUS: LTS0072333
• wikiData: Q105205627