Sodefrin acetate

Details

• Internal ID: 800656a6-211b-4929-8dce-611fb0cc4fde
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
• SMILES (Canonical): CCC(C)C(C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CO)N
• SMILES (Isomeric): CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CO)N
• InChI: InChI=1S/C48H86N12O15/c1-8-27(6)38(59-40(66)29(51)23-61)47(73)60-19-13-16-36(60)46(72)58-35(24-62)45(71)53-30(14-9-11-17-49)41(67)57-34(22-37(63)64)42(68)52-28(7)39(65)55-32(20-25(2)3)44(70)56-33(21-26(4)5)43(69)54-31(48(74)75)15-10-12-18-50/h25-36,38,61-62H,8-24,49-51H2,1-7H3,(H,52,68)(H,53,71)(H,54,69)(H,55,65)(H,56,70)(H,57,67)(H,58,72)(H,59,66)(H,63,64)(H,74,75)/t27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,38-/m0/s1
• InChI Key: FEDVAMPMWFINFV-APUTZNCMSA-N
• Popularity: 19 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₈₆N₁₂O₁₅
• Molecular Weight: 1071.30 g/mol
• Exact Mass: 1070.63356008 g/mol
• Topological Polar Surface Area (TPSA): 446.00 Ų
• XlogP: -6.70
• Atomic LogP (AlogP): -3.86
• H-Bond Acceptor: 16
• H-Bond Donor: 15
• Rotatable Bonds: 36

Synonyms

• Ser-Ile-Pro-Ser-Lys-Asp-Ala-Leu-Leu-Lys
• (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
• (2S)-6-amino-2-(((2S)-2-(((2S)-2-(((2S)-2-(((2S)-2-(((2S)-6-amino-2-(((2S)-2-(((2S)-1-((2S,3S)-2-(((2S)-2-amino-3-hydroxypropanoyl)amino)-3-methylpentanoyl)pyrrolidine-2-carbonyl)amino)-3-hydroxypropanoyl)amino)hexanoyl)amino)-3-carboxypropanoyl)amino)propanoyl)amino)-4-methylpentanoyl)amino)-4-methylpentanoyl)amino)hexanoic acid
• SIPSKDALLK
• RefChem:183498
• seryl-isoleucyl-prolyl-seryl-lysyl-aspartyl-alanyl-leucyl-leucyl-lysine
• 161928-96-7
• Sodefrin acetate
• L-Lysine, L-seryl-L-isoleucyl-L-prolyl-L-seryl-L-lysyl-L-alpha-aspartyl-L-alanyl-L-leucyl-L-leucyl-
• H-SIPSKDALLK-OH
• SCHEMBL31179920
• FS108712
• H-Ser-Ile-Pro-Ser-Lys-Asp-Ala-Leu-Leu-Lys-OH

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6046	60.46%
Caco-2	-	0.8615	86.15%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Lysosomes	0.5560	55.60%
OATP2B1 inhibitior	-	0.8619	86.19%
OATP1B1 inhibitior	+	0.8907	89.07%
OATP1B3 inhibitior	+	0.9333	93.33%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.8626	86.26%
P-glycoprotein inhibitior	+	0.7408	74.08%
P-glycoprotein substrate	+	0.8114	81.14%
CYP3A4 substrate	+	0.6995	69.95%
CYP2C9 substrate	-	0.8002	80.02%
CYP2D6 substrate	-	0.8177	81.77%
CYP3A4 inhibition	-	0.9381	93.81%
CYP2C9 inhibition	-	0.9360	93.60%
CYP2C19 inhibition	-	0.8834	88.34%
CYP2D6 inhibition	-	0.9287	92.87%
CYP1A2 inhibition	-	0.8982	89.82%
CYP2C8 inhibition	+	0.4509	45.09%
CYP inhibitory promiscuity	-	0.9772	97.72%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.6282	62.82%
Eye corrosion	-	0.9822	98.22%
Eye irritation	-	0.8970	89.70%
Skin irritation	-	0.7897	78.97%
Skin corrosion	-	0.9227	92.27%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3675	36.75%
Micronuclear	+	0.7000	70.00%
Hepatotoxicity	+	0.5544	55.44%
skin sensitisation	-	0.8861	88.61%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.6166	61.66%
Acute Oral Toxicity (c)	III	0.6151	61.51%
Estrogen receptor binding	+	0.7745	77.45%
Androgen receptor binding	+	0.6460	64.60%
Thyroid receptor binding	-	0.5149	51.49%
Glucocorticoid receptor binding	+	0.5419	54.19%
Aromatase binding	+	0.6932	69.32%
PPAR gamma	+	0.7276	72.76%
Honey bee toxicity	-	0.8413	84.13%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	-	0.6386	63.86%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL237	P41145	Kappa opioid receptor	99.90%	98.10%
CHEMBL230	P35354	Cyclooxygenase-2	99.84%	89.63%
CHEMBL4801	P29466	Caspase-1	99.76%	96.85%
CHEMBL2581	P07339	Cathepsin D	99.63%	98.95%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	99.62%	98.33%
CHEMBL3837	P07711	Cathepsin L	99.55%	96.61%
CHEMBL2514	O95665	Neurotensin receptor 2	99.15%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	99.09%	93.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.00%	96.09%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	98.90%	99.77%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	98.84%	98.94%
CHEMBL236	P41143	Delta opioid receptor	98.76%	99.35%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	98.29%	96.67%
CHEMBL4123	P30989	Neurotensin receptor 1	98.01%	96.67%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	97.99%	93.10%
CHEMBL204	P00734	Thrombin	97.93%	96.01%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	97.81%	97.43%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	97.21%	98.24%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	97.17%	100.00%
CHEMBL3468	P55210	Caspase-7	97.04%	95.68%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	96.32%	97.86%
CHEMBL221	P23219	Cyclooxygenase-1	96.21%	90.17%
CHEMBL3176	O43603	Galanin receptor 2	96.18%	98.89%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	96.04%	96.47%
CHEMBL3776	Q14790	Caspase-8	95.84%	97.06%
CHEMBL4227	P25090	Lipoxin A4 receptor	94.87%	100.00%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	94.81%	95.52%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	94.77%	96.03%
CHEMBL340	P08684	Cytochrome P450 3A4	94.75%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.61%	97.09%
CHEMBL206	P03372	Estrogen receptor alpha	94.46%	97.64%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	94.43%	97.23%
CHEMBL1255126	O15151	Protein Mdm4	94.32%	90.20%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	94.21%	95.17%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	93.59%	88.42%
CHEMBL1873	P00750	Tissue-type plasminogen activator	93.45%	93.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.10%	96.00%
CHEMBL274	P51681	C-C chemokine receptor type 5	92.37%	98.77%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	92.24%	92.32%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.31%	99.17%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	91.29%	92.38%
CHEMBL4588	P22894	Matrix metalloproteinase 8	90.87%	94.66%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.92%	90.71%
CHEMBL4581	P52732	Kinesin-like protein 1	89.71%	93.18%
CHEMBL2334	P42574	Caspase-3	89.65%	98.25%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	89.50%	95.27%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.97%	93.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.96%	95.50%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	88.83%	97.47%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.80%	97.21%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	88.38%	97.50%
CHEMBL2094135	Q96BI3	Gamma-secretase	88.29%	98.05%
CHEMBL3437	Q16853	Amine oxidase, copper containing	88.08%	94.00%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	88.08%	97.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.56%	94.33%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	86.58%	96.11%
CHEMBL2593	P30419	Peptide N-myristoyltransferase 1	86.53%	93.45%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	86.18%	95.36%
CHEMBL3629	P68400	Casein kinase II alpha	85.91%	98.89%
CHEMBL3018	Q9Y5Y6	Matriptase	85.27%	98.33%
CHEMBL249	P25103	Neurokinin 1 receptor	85.12%	99.17%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	84.70%	97.64%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.66%	97.14%
CHEMBL4040	P28482	MAP kinase ERK2	84.24%	83.82%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.20%	96.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.96%	95.89%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.84%	100.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	83.82%	97.29%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	83.64%	83.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.62%	95.56%
CHEMBL5028	O14672	ADAM10	83.51%	97.50%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	83.44%	95.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.02%	93.03%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	82.76%	82.38%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.55%	96.90%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	82.46%	92.80%
CHEMBL4330	Q9NS75	Cysteinyl leukotriene receptor 2	82.26%	98.00%
CHEMBL283	P08254	Matrix metalloproteinase 3	81.65%	97.29%
CHEMBL259	P32245	Melanocortin receptor 4	81.23%	95.38%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.21%	92.86%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.74%	97.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101031912
• LOTUS: LTS0111324
• wikiData: Q104993928