Mevalagmapeptide

Details

• Internal ID: b667265c-11ba-402d-b70d-d633b98f33f3
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[4-(diaminomethylideneamino)butylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
• SMILES (Canonical): CC(C)C(C(=O)NC(C(C)C)C(=O)N(C)C(C(C)C)C(=O)N(C)C(C(C)C)C(=O)NC(C(C)C)C(=O)NCCCCN=C(N)N)NC
• SMILES (Isomeric): CC(C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)NCCCCN=C(N)N)NC
• InChI: InChI=1S/C33H65N9O5/c1-18(2)23(36-11)29(44)40-25(20(5)6)31(46)42(13)27(22(9)10)32(47)41(12)26(21(7)8)30(45)39-24(19(3)4)28(43)37-16-14-15-17-38-33(34)35/h18-27,36H,14-17H2,1-13H3,(H,37,43)(H,39,45)(H,40,44)(H4,34,35,38)/t23-,24-,25-,26-,27-/m0/s1
• InChI Key: PFGLCBILHVLCQP-IRGGMKSGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₆₅N₉O₅
• Molecular Weight: 667.90 g/mol
• Exact Mass: 667.51086621 g/mol
• Topological Polar Surface Area (TPSA): 204.00 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 0.65
• H-Bond Acceptor: 7
• H-Bond Donor: 6
• Rotatable Bonds: 20

Synonyms

• (S)-N-((9S,12S,15S)-1-amino-1-imino-9,12-diisopropyl-13,16-dimethyl-8,11,14-trioxo-2,7,10,13-tetraazaheptadecan-15-yl)-N,3-dimethyl-2-((S)-3-methyl-2-(methylamino)butanamido)butanamide
• mV-V-mV-mV-V-AGM

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5000	50.00%
Caco-2	-	0.8348	83.48%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.4541	45.41%
OATP2B1 inhibitior	-	0.7117	71.17%
OATP1B1 inhibitior	+	0.8900	89.00%
OATP1B3 inhibitior	+	0.9441	94.41%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.7894	78.94%
P-glycoprotein inhibitior	+	0.6990	69.90%
P-glycoprotein substrate	+	0.8226	82.26%
CYP3A4 substrate	+	0.5968	59.68%
CYP2C9 substrate	-	0.7936	79.36%
CYP2D6 substrate	-	0.7783	77.83%
CYP3A4 inhibition	-	0.7328	73.28%
CYP2C9 inhibition	-	0.8425	84.25%
CYP2C19 inhibition	-	0.7674	76.74%
CYP2D6 inhibition	-	0.9158	91.58%
CYP1A2 inhibition	-	0.8760	87.60%
CYP2C8 inhibition	-	0.8820	88.20%
CYP inhibitory promiscuity	-	0.9850	98.50%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.6654	66.54%
Eye corrosion	-	0.9757	97.57%
Eye irritation	-	0.9261	92.61%
Skin irritation	-	0.7463	74.63%
Skin corrosion	-	0.9092	90.92%
Ames mutagenesis	+	0.5482	54.82%
Human Ether-a-go-go-Related Gene inhibition	-	0.4240	42.40%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	-	0.5450	54.50%
skin sensitisation	-	0.8507	85.07%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.5067	50.67%
Acute Oral Toxicity (c)	III	0.6638	66.38%
Estrogen receptor binding	+	0.7346	73.46%
Androgen receptor binding	+	0.5204	52.04%
Thyroid receptor binding	+	0.6109	61.09%
Glucocorticoid receptor binding	+	0.6505	65.05%
Aromatase binding	+	0.6672	66.72%
PPAR gamma	+	0.6680	66.80%
Honey bee toxicity	-	0.8534	85.34%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	-	0.8703	87.03%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.47%	96.09%
CHEMBL2581	P07339	Cathepsin D	98.39%	98.95%
CHEMBL204	P00734	Thrombin	97.72%	96.01%
CHEMBL4040	P28482	MAP kinase ERK2	95.60%	83.82%
CHEMBL4072	P07858	Cathepsin B	94.13%	93.67%
CHEMBL3492	P49721	Proteasome Macropain subunit	94.01%	90.24%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	93.19%	87.16%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.07%	99.17%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	90.76%	100.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	90.61%	96.21%
CHEMBL2514	O95665	Neurotensin receptor 2	90.43%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	89.63%	96.47%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.37%	91.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.16%	90.71%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	87.92%	89.33%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	87.47%	97.29%
CHEMBL3837	P07711	Cathepsin L	87.37%	96.61%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	87.27%	96.25%
CHEMBL3776	Q14790	Caspase-8	87.09%	97.06%
CHEMBL3308	P55212	Caspase-6	86.84%	97.56%
CHEMBL4208	P20618	Proteasome component C5	86.68%	90.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.62%	89.34%
CHEMBL2094135	Q96BI3	Gamma-secretase	86.42%	98.05%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	86.04%	95.64%
CHEMBL2885	P07451	Carbonic anhydrase III	85.46%	87.45%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.33%	94.33%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	84.03%	98.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.64%	96.00%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	83.08%	96.67%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.02%	100.00%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	81.68%	97.23%
CHEMBL5028	O14672	ADAM10	81.26%	97.50%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.18%	92.86%
CHEMBL3437	Q16853	Amine oxidase, copper containing	81.00%	94.00%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	80.58%	95.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73332828
• LOTUS: LTS0140035
• wikiData: Q77425041