(2S)-2-[[(2S)-2-[[(2S)-2-[[1-[2-(dodecanoylamino)-2-methyl-propanoyl]pyrrolidine-2-carbonyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-N-[(1S)-1-(hydroxymethyl)-3-methyl-butyl]pentanediamide

Details

• Internal ID: 928eea29-5214-4640-9a92-94674277622b
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[1-[2-(dodecanoylamino)-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]pentanediamide
• SMILES (Canonical): CCCCCCCCCCCC(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)CO
• SMILES (Isomeric): CCCCCCCCCCCC(=O)NC(C)(C)C(=O)N1CCCC1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)CO
• InChI: InChI=1S/C43H79N7O8/c1-10-11-12-13-14-15-16-17-18-21-36(53)49-43(8,9)42(58)50-24-19-20-34(50)40(56)47-33(26-29(4)5)39(55)48-37(30(6)7)41(57)46-32(22-23-35(44)52)38(54)45-31(27-51)25-28(2)3/h28-34,37,51H,10-27H2,1-9H3,(H2,44,52)(H,45,54)(H,46,57)(H,47,56)(H,48,55)(H,49,53)/t31-,32-,33-,34?,37-/m0/s1
• InChI Key: VIMHZRMCYGNNPY-UTSRMWQRSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₇₉N₇O₈
• Molecular Weight: 822.10 g/mol
• Exact Mass: 821.59901250 g/mol
• Topological Polar Surface Area (TPSA): 229.00 Ų
• XlogP: 6.10
• Atomic LogP (AlogP): 3.74
• H-Bond Acceptor: 8
• H-Bond Donor: 7
• Rotatable Bonds: 29

Synonyms

• (2S)-2-[[(2S)-2-[[(2S)-2-[[1-[2-(dodecanoylamino)-2-methyl-propanoyl]pyrrolidine-2-carbonyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-N-[(1S)-1-(hydroxymethyl)-3-methyl-butyl]pentanediamide

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8761	87.61%
Caco-2	-	0.8549	85.49%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Lysosomes	0.6904	69.04%
OATP2B1 inhibitior	-	0.7192	71.92%
OATP1B1 inhibitior	+	0.8911	89.11%
OATP1B3 inhibitior	+	0.9354	93.54%
MATE1 inhibitior	-	0.9412	94.12%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9309	93.09%
P-glycoprotein inhibitior	+	0.7458	74.58%
P-glycoprotein substrate	+	0.8606	86.06%
CYP3A4 substrate	+	0.7106	71.06%
CYP2C9 substrate	-	0.7929	79.29%
CYP2D6 substrate	-	0.8494	84.94%
CYP3A4 inhibition	-	0.7069	70.69%
CYP2C9 inhibition	-	0.8765	87.65%
CYP2C19 inhibition	-	0.7910	79.10%
CYP2D6 inhibition	-	0.8799	87.99%
CYP1A2 inhibition	-	0.9266	92.66%
CYP2C8 inhibition	-	0.5596	55.96%
CYP inhibitory promiscuity	-	0.9772	97.72%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.6307	63.07%
Eye corrosion	-	0.9789	97.89%
Eye irritation	-	0.9020	90.20%
Skin irritation	-	0.7822	78.22%
Skin corrosion	-	0.8761	87.61%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	+	0.6100	61.00%
Hepatotoxicity	+	0.5658	56.58%
skin sensitisation	-	0.8828	88.28%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.6160	61.60%
Acute Oral Toxicity (c)	III	0.6764	67.64%
Estrogen receptor binding	+	0.8220	82.20%
Androgen receptor binding	+	0.6563	65.63%
Thyroid receptor binding	+	0.5318	53.18%
Glucocorticoid receptor binding	+	0.6000	60.00%
Aromatase binding	+	0.6792	67.92%
PPAR gamma	+	0.7206	72.06%
Honey bee toxicity	-	0.8765	87.65%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.7221	72.21%
Fish aquatic toxicity	+	0.6856	68.56%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.80%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.59%	97.25%
CHEMBL3837	P07711	Cathepsin L	99.37%	96.61%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	98.98%	98.33%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	98.97%	92.38%
CHEMBL3359	P21462	Formyl peptide receptor 1	98.81%	93.56%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	98.72%	98.94%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	98.44%	91.81%
CHEMBL230	P35354	Cyclooxygenase-2	97.84%	89.63%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.82%	96.09%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	97.76%	92.86%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	97.30%	96.47%
CHEMBL237	P41145	Kappa opioid receptor	97.12%	98.10%
CHEMBL2514	O95665	Neurotensin receptor 2	96.81%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.69%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.69%	97.09%
CHEMBL4123	P30989	Neurotensin receptor 1	96.69%	96.67%
CHEMBL220	P22303	Acetylcholinesterase	96.35%	94.45%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	96.35%	95.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	96.08%	97.29%
CHEMBL4588	P22894	Matrix metalloproteinase 8	95.87%	94.66%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	95.76%	96.67%
CHEMBL299	P17252	Protein kinase C alpha	95.72%	98.03%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	95.06%	100.00%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	95.04%	97.50%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	95.04%	98.24%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	94.99%	83.14%
CHEMBL4227	P25090	Lipoxin A4 receptor	94.66%	100.00%
CHEMBL259	P32245	Melanocortin receptor 4	94.58%	95.38%
CHEMBL3468	P55210	Caspase-7	94.55%	95.68%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	94.29%	100.00%
CHEMBL3176	O43603	Galanin receptor 2	94.25%	98.89%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	94.18%	97.64%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	93.50%	97.43%
CHEMBL283	P08254	Matrix metalloproteinase 3	93.43%	97.29%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	93.36%	99.77%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	93.30%	97.14%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	93.18%	82.69%
CHEMBL3437	Q16853	Amine oxidase, copper containing	93.02%	94.00%
CHEMBL340	P08684	Cytochrome P450 3A4	92.65%	91.19%
CHEMBL4801	P29466	Caspase-1	92.43%	96.85%
CHEMBL5103	Q969S8	Histone deacetylase 10	92.20%	90.08%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	92.12%	95.71%
CHEMBL321	P14780	Matrix metalloproteinase 9	92.06%	92.12%
CHEMBL333	P08253	Matrix metalloproteinase-2	91.83%	96.31%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	91.79%	97.47%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	91.64%	95.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	91.52%	93.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.44%	90.71%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	91.21%	87.16%
CHEMBL3238	P23786	Carnitine palmitoyltransferase 2	89.59%	94.05%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	89.34%	93.10%
CHEMBL4072	P07858	Cathepsin B	89.30%	93.67%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	89.26%	95.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	88.54%	96.90%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	87.85%	96.25%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	87.76%	97.23%
CHEMBL206	P03372	Estrogen receptor alpha	87.47%	97.64%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	87.47%	96.03%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	87.41%	92.88%
CHEMBL236	P41143	Delta opioid receptor	87.31%	99.35%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	87.03%	88.42%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	86.72%	95.27%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.61%	94.33%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	86.18%	97.50%
CHEMBL238	Q01959	Dopamine transporter	85.61%	95.88%
CHEMBL3018	Q9Y5Y6	Matriptase	85.53%	98.33%
CHEMBL3691	Q13822	Autotaxin	85.39%	96.39%
CHEMBL5255	O00206	Toll-like receptor 4	85.35%	92.50%
CHEMBL5979	P05186	Alkaline phosphatase, tissue-nonspecific isozyme	85.22%	85.40%
CHEMBL221	P23219	Cyclooxygenase-1	85.19%	90.17%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	85.03%	96.11%
CHEMBL3776	Q14790	Caspase-8	84.40%	97.06%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.02%	93.03%
CHEMBL274	P51681	C-C chemokine receptor type 5	83.02%	98.77%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	82.89%	95.36%
CHEMBL2664	P23526	Adenosylhomocysteinase	82.73%	86.67%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	82.59%	92.29%
CHEMBL2094135	Q96BI3	Gamma-secretase	82.21%	98.05%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.14%	95.89%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	81.69%	90.24%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.66%	94.45%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.62%	98.75%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	81.39%	90.24%
CHEMBL4330	Q9NS75	Cysteinyl leukotriene receptor 2	81.12%	98.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	80.74%	91.03%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.57%	96.00%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	80.50%	99.00%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	80.49%	96.00%
CHEMBL1968	P07099	Epoxide hydrolase 1	80.08%	98.57%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	80.05%	96.28%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.03%	91.11%

Plants that contains it

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Cross-Links

• PubChem: 511578
• LOTUS: LTS0019564
• wikiData: Q105286892