Neoefrapeptin N

Details

• Internal ID: 16d181ac-0a8c-475e-83d0-6956af0d8b93
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: (2S)-1-acetyl-N-[1-[2-[[1-[[1-[[(2S)-1-[[3-[[2-[[1-[[1-[(2S)-2-[[1-[[2-[[(2S)-1-[[1-[[(2S)-1-(2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-5-ium-1-yl)-4-methylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamoyl]cyclopropyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-2-methyl-1-oxopropan-2-yl]piperidine-2-carboxamide
• InChI: InChI=1S/C80H134N18O16/c1-48(2)42-52(47-95-38-27-37-94-36-26-31-61(94)95)84-68(109)75(10,11)88-63(104)54(44-50(5)6)85-59(101)45-83-67(108)74(8,9)89-65(106)56-29-22-25-41-98(56)73(114)79(18,19)93-71(112)80(33-34-80)87-60(102)46-82-58(100)32-35-81-62(103)53(43-49(3)4)86-69(110)76(12,13)92-70(111)77(14,15)90-66(107)57-30-21-24-40-97(57)72(113)78(16,17)91-64(105)55-28-20-23-39-96(55)51(7)99/h48-50,52-57H,20-47H2,1-19H3,(H12-,81,82,83,84,85,86,87,88,89,90,91,92,93,100,101,102,103,104,105,106,107,108,109,110,111,112)/p+1/t52-,53-,54-,55-,56-,57?/m0/s1
• InChI Key: VIQJIFLMCJXDOX-VZYCVPBDSA-O
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₈₀H₁₃₅N₁₈O₁₆+
• Molecular Weight: 1605.00 g/mol
• Exact Mass: 1604.03034529 g/mol
• Topological Polar Surface Area (TPSA): 445.00 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 0.41
• H-Bond Acceptor: 17
• H-Bond Donor: 13
• Rotatable Bonds: 37

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6643	66.43%
Caco-2	-	0.8569	85.69%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Lysosomes	0.6089	60.89%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8304	83.04%
OATP1B3 inhibitior	+	0.9352	93.52%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9530	95.30%
P-glycoprotein inhibitior	+	0.7426	74.26%
P-glycoprotein substrate	+	0.8437	84.37%
CYP3A4 substrate	+	0.7464	74.64%
CYP2C9 substrate	-	0.5996	59.96%
CYP2D6 substrate	-	0.8376	83.76%
CYP3A4 inhibition	-	0.8024	80.24%
CYP2C9 inhibition	-	0.6950	69.50%
CYP2C19 inhibition	-	0.6869	68.69%
CYP2D6 inhibition	-	0.8464	84.64%
CYP1A2 inhibition	-	0.8560	85.60%
CYP2C8 inhibition	+	0.7312	73.12%
CYP inhibitory promiscuity	-	0.9172	91.72%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6251	62.51%
Eye corrosion	-	0.9818	98.18%
Eye irritation	-	0.8956	89.56%
Skin irritation	-	0.7615	76.15%
Skin corrosion	-	0.9046	90.46%
Ames mutagenesis	-	0.5108	51.08%
Human Ether-a-go-go-Related Gene inhibition	+	0.6430	64.30%
Micronuclear	+	0.8000	80.00%
Hepatotoxicity	+	0.5227	52.27%
skin sensitisation	-	0.8423	84.23%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.7897	78.97%
Acute Oral Toxicity (c)	III	0.5989	59.89%
Estrogen receptor binding	+	0.5278	52.78%
Androgen receptor binding	+	0.7709	77.09%
Thyroid receptor binding	+	0.7081	70.81%
Glucocorticoid receptor binding	+	0.7780	77.80%
Aromatase binding	+	0.7909	79.09%
PPAR gamma	+	0.7654	76.54%
Honey bee toxicity	-	0.7108	71.08%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.6700	67.00%
Fish aquatic toxicity	+	0.7432	74.32%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.86%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.94%	96.09%
CHEMBL237	P41145	Kappa opioid receptor	98.20%	98.10%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	97.57%	97.21%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	96.34%	98.33%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	96.18%	98.24%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.10%	97.25%
CHEMBL1914	P06276	Butyrylcholinesterase	96.02%	95.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	95.97%	95.17%
CHEMBL236	P41143	Delta opioid receptor	95.89%	99.35%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	95.44%	96.95%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	95.13%	89.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	94.78%	97.14%
CHEMBL340	P08684	Cytochrome P450 3A4	94.62%	91.19%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.42%	91.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	94.23%	90.71%
CHEMBL4227	P25090	Lipoxin A4 receptor	94.09%	100.00%
CHEMBL220	P22303	Acetylcholinesterase	93.92%	94.45%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	92.83%	96.67%
CHEMBL3359	P21462	Formyl peptide receptor 1	92.64%	93.56%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	92.18%	96.28%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.98%	94.45%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	91.61%	93.10%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	91.32%	95.34%
CHEMBL3437	Q16853	Amine oxidase, copper containing	91.15%	94.00%
CHEMBL3238	P23786	Carnitine palmitoyltransferase 2	90.96%	94.05%
CHEMBL5103	Q969S8	Histone deacetylase 10	90.38%	90.08%
CHEMBL4208	P20618	Proteasome component C5	90.27%	90.00%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	89.80%	91.65%
CHEMBL333	P08253	Matrix metalloproteinase-2	89.57%	96.31%
CHEMBL2514	O95665	Neurotensin receptor 2	89.34%	100.00%
CHEMBL1075317	P61964	WD repeat-containing protein 5	88.76%	96.33%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	88.02%	96.03%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	87.87%	97.50%
CHEMBL5028	O14672	ADAM10	87.75%	97.50%
CHEMBL3837	P07711	Cathepsin L	87.50%	96.61%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	87.24%	83.10%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	87.00%	93.04%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	86.52%	96.25%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	86.44%	90.24%
CHEMBL1873	P00750	Tissue-type plasminogen activator	85.82%	93.33%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	85.78%	90.93%
CHEMBL5255	O00206	Toll-like receptor 4	85.72%	92.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	85.25%	96.90%
CHEMBL5646	Q6L5J4	FML2_HUMAN	85.17%	100.00%
CHEMBL4073	P09237	Matrix metalloproteinase 7	84.92%	97.56%
CHEMBL2535	P11166	Glucose transporter	84.84%	98.75%
CHEMBL4588	P22894	Matrix metalloproteinase 8	84.70%	94.66%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.15%	94.33%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	83.68%	92.80%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	83.63%	95.52%
CHEMBL5600	P27448	Serine/threonine-protein kinase c-TAK1	83.59%	88.81%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.36%	100.00%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	82.91%	95.27%
CHEMBL321	P14780	Matrix metalloproteinase 9	82.82%	92.12%
CHEMBL4246	P42680	Tyrosine-protein kinase TEC	82.53%	82.05%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.46%	100.00%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	82.17%	97.50%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.73%	93.03%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.72%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.72%	95.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.59%	93.00%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	81.29%	83.14%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	81.21%	98.94%
CHEMBL238	Q01959	Dopamine transporter	81.06%	95.88%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	80.87%	99.77%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.72%	82.69%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	80.70%	97.64%
CHEMBL283	P08254	Matrix metalloproteinase 3	80.70%	97.29%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.59%	96.47%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.46%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.42%	99.23%
CHEMBL3691	Q13822	Autotaxin	80.04%	96.39%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584429
• LOTUS: LTS0171433
• wikiData: Q77368777