(2S)-2-[[(2S)-2-[[(E)-3-methoxybut-2-enoyl]-methylamino]-3-(4-methoxyphenyl)propanoyl]-methylamino]-N,4-dimethyl-N-[(2S,3S)-3-methyl-1-oxo-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]pentan-2-yl]pentanamide

Details

• Internal ID: 72283670-9ed3-4ad0-9939-fb72d3ca7c0e
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Phenylalanine and derivatives
• IUPAC Name: (2S)-2-[[(2S)-2-[[(E)-3-methoxybut-2-enoyl]-methylamino]-3-(4-methoxyphenyl)propanoyl]-methylamino]-N,4-dimethyl-N-[(2S,3S)-3-methyl-1-oxo-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]pentan-2-yl]pentanamide
• InChI: InChI=1S/C37H55N5O6S/c1-11-25(4)33(37(46)42-19-12-13-29(42)34-38-18-20-49-34)41(8)36(45)30(21-24(2)3)40(7)35(44)31(39(6)32(43)22-26(5)47-9)23-27-14-16-28(48-10)17-15-27/h14-18,20,22,24-25,29-31,33H,11-13,19,21,23H2,1-10H3/b26-22+/t25-,29?,30-,31-,33-/m0/s1
• InChI Key: HTBQLUDZPAANPB-JBRYMRPOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₅₅N₅O₆S
• Molecular Weight: 697.90 g/mol
• Exact Mass: 697.38730566 g/mol
• Topological Polar Surface Area (TPSA): 141.00 Ų
• XlogP: 5.40
• Atomic LogP (AlogP): 5.18
• H-Bond Acceptor: 8
• H-Bond Donor: 0
• Rotatable Bonds: 16

Synonyms

• CHEMBL1720283
• HMS3100E19
• SMR001453690

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9581	95.81%
Caco-2	-	0.7859	78.59%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7191	71.91%
OATP2B1 inhibitior	+	0.5819	58.19%
OATP1B1 inhibitior	+	0.8570	85.70%
OATP1B3 inhibitior	+	0.9277	92.77%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.9674	96.74%
P-glycoprotein inhibitior	+	0.8514	85.14%
P-glycoprotein substrate	+	0.8441	84.41%
CYP3A4 substrate	+	0.7161	71.61%
CYP2C9 substrate	+	0.6101	61.01%
CYP2D6 substrate	-	0.8784	87.84%
CYP3A4 inhibition	+	0.5897	58.97%
CYP2C9 inhibition	+	0.5444	54.44%
CYP2C19 inhibition	+	0.5144	51.44%
CYP2D6 inhibition	-	0.8772	87.72%
CYP1A2 inhibition	-	0.6521	65.21%
CYP2C8 inhibition	+	0.6479	64.79%
CYP inhibitory promiscuity	+	0.6899	68.99%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.6029	60.29%
Eye corrosion	-	0.9858	98.58%
Eye irritation	-	0.9302	93.02%
Skin irritation	-	0.7705	77.05%
Skin corrosion	-	0.9105	91.05%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7835	78.35%
Micronuclear	+	0.6300	63.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.8547	85.47%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.9022	90.22%
Acute Oral Toxicity (c)	III	0.6518	65.18%
Estrogen receptor binding	+	0.7893	78.93%
Androgen receptor binding	+	0.7429	74.29%
Thyroid receptor binding	+	0.5865	58.65%
Glucocorticoid receptor binding	+	0.7518	75.18%
Aromatase binding	+	0.6158	61.58%
PPAR gamma	+	0.7094	70.94%
Honey bee toxicity	-	0.7738	77.38%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9896	98.96%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.49%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.36%	96.09%
CHEMBL240	Q12809	HERG	97.67%	89.76%
CHEMBL4208	P20618	Proteasome component C5	93.44%	90.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	92.23%	90.24%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	92.13%	90.24%
CHEMBL340	P08684	Cytochrome P450 3A4	91.51%	91.19%
CHEMBL235	P37231	Peroxisome proliferator-activated receptor gamma	91.36%	95.39%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.77%	99.17%
CHEMBL5203	P33316	dUTP pyrophosphatase	90.69%	99.18%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.72%	95.89%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	89.25%	98.33%
CHEMBL3691	Q13822	Autotaxin	88.70%	96.39%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.34%	95.89%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	88.14%	95.34%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.71%	92.62%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.09%	96.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.87%	93.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.58%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.53%	94.45%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	86.03%	97.47%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	85.80%	97.64%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.27%	95.56%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.26%	94.33%
CHEMBL1907599	P05556	Integrin alpha-4/beta-1	85.03%	92.86%
CHEMBL1741221	Q9Y4P1	Cysteine protease ATG4B	84.74%	87.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.50%	91.11%
CHEMBL2243	O00519	Anandamide amidohydrolase	83.69%	97.53%
CHEMBL255	P29275	Adenosine A2b receptor	83.53%	98.59%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.37%	90.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.32%	94.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.52%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	81.55%	90.17%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.37%	97.50%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.37%	85.14%
CHEMBL3837	P07711	Cathepsin L	81.28%	96.61%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.19%	96.90%
CHEMBL2535	P11166	Glucose transporter	80.77%	98.75%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	80.11%	91.03%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44246700
• LOTUS: LTS0149266
• wikiData: Q105033355