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

Details

• Internal ID: 27143ad2-9d48-4cd5-a26c-d077f3b7e58e
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Tyrosine and derivatives
• IUPAC Name: 2-[[3-(4-hydroxyphenyl)-2-[3-methoxybut-2-enoyl(methyl)amino]propanoyl]-methylamino]-N,4-dimethyl-N-[3-methyl-1-oxo-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]pentan-2-yl]pentanamide
• SMILES (Canonical): CCC(C)C(C(=O)N1CCCC1C2=NC=CS2)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(CC3=CC=C(C=C3)O)N(C)C(=O)C=C(C)OC
• SMILES (Isomeric): CCC(C)C(C(=O)N1CCCC1C2=NC=CS2)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(CC3=CC=C(C=C3)O)N(C)C(=O)C=C(C)OC
• InChI: InChI=1S/C36H53N5O6S/c1-10-24(4)32(36(46)41-18-11-12-28(41)33-37-17-19-48-33)40(8)35(45)29(20-23(2)3)39(7)34(44)30(22-26-13-15-27(42)16-14-26)38(6)31(43)21-25(5)47-9/h13-17,19,21,23-24,28-30,32,42H,10-12,18,20,22H2,1-9H3
• InChI Key: IDOJVVBVKWRUSO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₅₃N₅O₆S
• Molecular Weight: 683.90 g/mol
• Exact Mass: 683.37165560 g/mol
• Topological Polar Surface Area (TPSA): 152.00 Ų
• XlogP: 5.10
• Atomic LogP (AlogP): 4.88
• H-Bond Acceptor: 8
• H-Bond Donor: 1
• Rotatable Bonds: 15

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9253	92.53%
Caco-2	-	0.7903	79.03%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7229	72.29%
OATP2B1 inhibitior	+	0.5760	57.60%
OATP1B1 inhibitior	+	0.8443	84.43%
OATP1B3 inhibitior	+	0.9252	92.52%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.9219	92.19%
P-glycoprotein inhibitior	+	0.8273	82.73%
P-glycoprotein substrate	+	0.8617	86.17%
CYP3A4 substrate	+	0.7153	71.53%
CYP2C9 substrate	-	0.5856	58.56%
CYP2D6 substrate	-	0.8828	88.28%
CYP3A4 inhibition	+	0.5418	54.18%
CYP2C9 inhibition	-	0.5582	55.82%
CYP2C19 inhibition	-	0.5695	56.95%
CYP2D6 inhibition	-	0.8788	87.88%
CYP1A2 inhibition	-	0.7475	74.75%
CYP2C8 inhibition	+	0.7194	71.94%
CYP inhibitory promiscuity	+	0.5334	53.34%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.6105	61.05%
Eye corrosion	-	0.9861	98.61%
Eye irritation	-	0.9314	93.14%
Skin irritation	-	0.7670	76.70%
Skin corrosion	-	0.9123	91.23%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7043	70.43%
Micronuclear	+	0.6600	66.00%
Hepatotoxicity	+	0.6750	67.50%
skin sensitisation	-	0.8527	85.27%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.8355	83.55%
Acute Oral Toxicity (c)	III	0.6522	65.22%
Estrogen receptor binding	+	0.7854	78.54%
Androgen receptor binding	+	0.7468	74.68%
Thyroid receptor binding	+	0.5746	57.46%
Glucocorticoid receptor binding	+	0.7157	71.57%
Aromatase binding	+	0.5844	58.44%
PPAR gamma	+	0.6836	68.36%
Honey bee toxicity	-	0.7516	75.16%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9859	98.59%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.73%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.05%	96.09%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	92.51%	95.34%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	91.87%	93.10%
CHEMBL340	P08684	Cytochrome P450 3A4	91.21%	91.19%
CHEMBL240	Q12809	HERG	90.87%	89.76%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.83%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.81%	99.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.18%	95.89%
CHEMBL5203	P33316	dUTP pyrophosphatase	89.29%	99.18%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.74%	95.89%
CHEMBL4461	Q9NTG7	NAD-dependent deacetylase sirtuin 3	87.98%	94.36%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.86%	90.71%
CHEMBL4208	P20618	Proteasome component C5	87.03%	90.00%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	86.86%	97.47%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	86.78%	96.90%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.59%	94.33%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	85.20%	97.64%
CHEMBL5103	Q969S8	Histone deacetylase 10	85.14%	90.08%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.81%	91.11%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.33%	100.00%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	84.05%	96.69%
CHEMBL268	P43235	Cathepsin K	83.58%	96.85%
CHEMBL2514	O95665	Neurotensin receptor 2	83.58%	100.00%
CHEMBL255	P29275	Adenosine A2b receptor	81.99%	98.59%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.62%	95.50%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.20%	90.24%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	81.01%	82.38%
CHEMBL3691	Q13822	Autotaxin	80.81%	96.39%
CHEMBL2535	P11166	Glucose transporter	80.54%	98.75%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.41%	93.56%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	80.26%	83.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73837652
• LOTUS: LTS0106497
• wikiData: Q104168686