methyl 2-[(1R)-2-methyl-1-[[(2S)-1-[(2S)-2-[[(2S)-2-(2-methylbut-3-en-2-ylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propyl]-1,3-thiazole-5-carboxylate

Details

• Internal ID: 6d8e6723-242c-465c-b898-9462486c5feb
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: methyl 2-[(1R)-2-methyl-1-[[(2S)-1-[(2S)-2-[[(2S)-2-(2-methylbut-3-en-2-ylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propyl]-1,3-thiazole-5-carboxylate
• InChI: InChI=1S/C37H47N5O5S/c1-7-37(4,5)41-27(21-25-15-10-8-11-16-25)32(43)39-28(22-26-17-12-9-13-18-26)35(45)42-20-14-19-29(42)33(44)40-31(24(2)3)34-38-23-30(48-34)36(46)47-6/h7-13,15-18,23-24,27-29,31,41H,1,14,19-22H2,2-6H3,(H,39,43)(H,40,44)/t27-,28-,29-,31+/m0/s1
• InChI Key: JOGGBCLHHSIJBJ-MGUFQOSJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₄₇N₅O₅S
• Molecular Weight: 673.90 g/mol
• Exact Mass: 673.32979079 g/mol
• Topological Polar Surface Area (TPSA): 158.00 Ų
• XlogP: 5.90
• Atomic LogP (AlogP): 4.63
• H-Bond Acceptor: 8
• H-Bond Donor: 3
• Rotatable Bonds: 15

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5000	50.00%
Caco-2	-	0.8552	85.52%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6715	67.15%
OATP2B1 inhibitior	+	0.5733	57.33%
OATP1B1 inhibitior	+	0.8852	88.52%
OATP1B3 inhibitior	+	0.9299	92.99%
MATE1 inhibitior	-	0.8068	80.68%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9780	97.80%
P-glycoprotein inhibitior	+	0.8053	80.53%
P-glycoprotein substrate	+	0.7463	74.63%
CYP3A4 substrate	+	0.7049	70.49%
CYP2C9 substrate	-	0.5800	58.00%
CYP2D6 substrate	-	0.8292	82.92%
CYP3A4 inhibition	+	0.9581	95.81%
CYP2C9 inhibition	+	0.5000	50.00%
CYP2C19 inhibition	+	0.7092	70.92%
CYP2D6 inhibition	-	0.8831	88.31%
CYP1A2 inhibition	-	0.7121	71.21%
CYP2C8 inhibition	+	0.6209	62.09%
CYP inhibitory promiscuity	+	0.6939	69.39%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.6260	62.60%
Eye corrosion	-	0.9872	98.72%
Eye irritation	-	0.9352	93.52%
Skin irritation	-	0.7794	77.94%
Skin corrosion	-	0.9287	92.87%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7933	79.33%
Micronuclear	+	0.6800	68.00%
Hepatotoxicity	+	0.6736	67.36%
skin sensitisation	-	0.8511	85.11%
Respiratory toxicity	+	0.9222	92.22%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.9625	96.25%
Nephrotoxicity	-	0.8683	86.83%
Acute Oral Toxicity (c)	III	0.6355	63.55%
Estrogen receptor binding	+	0.7841	78.41%
Androgen receptor binding	+	0.6464	64.64%
Thyroid receptor binding	+	0.6092	60.92%
Glucocorticoid receptor binding	+	0.7587	75.87%
Aromatase binding	-	0.4892	48.92%
PPAR gamma	+	0.7521	75.21%
Honey bee toxicity	-	0.8199	81.99%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9965	99.65%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.70%	98.95%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	99.12%	98.33%
CHEMBL240	Q12809	HERG	99.11%	89.76%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.69%	96.09%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	96.50%	97.64%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	95.09%	98.24%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	93.21%	93.10%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.82%	95.89%
CHEMBL3524	P56524	Histone deacetylase 4	92.68%	92.97%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	91.24%	93.00%
CHEMBL1907599	P05556	Integrin alpha-4/beta-1	90.78%	92.86%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	90.44%	91.07%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.85%	85.14%
CHEMBL5028	O14672	ADAM10	89.21%	97.50%
CHEMBL221	P23219	Cyclooxygenase-1	89.18%	90.17%
CHEMBL1873	P00750	Tissue-type plasminogen activator	89.10%	93.33%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.52%	100.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.48%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.67%	99.17%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	86.57%	95.17%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	86.07%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.94%	97.14%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.18%	93.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.90%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.89%	86.33%
CHEMBL2514	O95665	Neurotensin receptor 2	84.15%	100.00%
CHEMBL1741221	Q9Y4P1	Cysteine protease ATG4B	83.84%	87.50%
CHEMBL5203	P33316	dUTP pyrophosphatase	83.41%	99.18%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	83.09%	91.81%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	82.91%	92.80%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	81.72%	96.25%
CHEMBL4208	P20618	Proteasome component C5	81.02%	90.00%
CHEMBL2535	P11166	Glucose transporter	80.37%	98.75%
CHEMBL3492	P49721	Proteasome Macropain subunit	80.18%	90.24%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145720566
• LOTUS: LTS0175556
• wikiData: Q105132324