2-[[1-[[1-[[5-(2,4-Dioxo-1,3-diazinan-1-yl)-4-hydroxyoxolan-2-ylidene]methylamino]-3-[(6-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-methylamino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid

Details

• Internal ID: 4f715879-2b93-47ff-b112-93325b286323
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: 2-[[1-[[1-[[5-(2,4-dioxo-1,3-diazinan-1-yl)-4-hydroxyoxolan-2-ylidene]methylamino]-3-[(6-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-methylamino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid
• SMILES (Canonical): CC(C(C(=O)NC=C1CC(C(O1)N2CCC(=O)NC2=O)O)NC(=O)C(CCSC)NC(=O)NC(CC3=CC(=CC=C3)O)C(=O)O)N(C)C(=O)C4CC5=C(CN4)C=CC(=C5)O
• SMILES (Isomeric): CC(C(C(=O)NC=C1CC(C(O1)N2CCC(=O)NC2=O)O)NC(=O)C(CCSC)NC(=O)NC(CC3=CC(=CC=C3)O)C(=O)O)N(C)C(=O)C4CC5=C(CN4)C=CC(=C5)O
• InChI: InChI=1S/C39H50N8O12S/c1-20(46(2)35(54)28-16-23-15-25(49)8-7-22(23)18-40-28)32(34(53)41-19-26-17-30(50)36(59-26)47-11-9-31(51)44-39(47)58)45-33(52)27(10-12-60-3)42-38(57)43-29(37(55)56)14-21-5-4-6-24(48)13-21/h4-8,13,15,19-20,27-30,32,36,40,48-50H,9-12,14,16-18H2,1-3H3,(H,41,53)(H,45,52)(H,55,56)(H2,42,43,57)(H,44,51,58)
• InChI Key: MFEPAAMYDYMBSN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₅₀N₈O₁₂S
• Molecular Weight: 854.90 g/mol
• Exact Mass: 854.32689023 g/mol
• Topological Polar Surface Area (TPSA): 314.00 Ų
• XlogP: -2.70
• Atomic LogP (AlogP): -0.43
• H-Bond Acceptor: 13
• H-Bond Donor: 10
• Rotatable Bonds: 16

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8729	87.29%
Caco-2	-	0.8714	87.14%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.5493	54.93%
OATP2B1 inhibitior	-	0.7144	71.44%
OATP1B1 inhibitior	+	0.7698	76.98%
OATP1B3 inhibitior	+	0.9230	92.30%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7811	78.11%
BSEP inhibitior	+	0.9248	92.48%
P-glycoprotein inhibitior	+	0.7470	74.70%
P-glycoprotein substrate	+	0.8701	87.01%
CYP3A4 substrate	+	0.7490	74.90%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8134	81.34%
CYP3A4 inhibition	-	0.6029	60.29%
CYP2C9 inhibition	-	0.7269	72.69%
CYP2C19 inhibition	-	0.8557	85.57%
CYP2D6 inhibition	-	0.8681	86.81%
CYP1A2 inhibition	-	0.8265	82.65%
CYP2C8 inhibition	+	0.7596	75.96%
CYP inhibitory promiscuity	-	0.9118	91.18%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5723	57.23%
Eye corrosion	-	0.9851	98.51%
Eye irritation	-	0.9091	90.91%
Skin irritation	-	0.7609	76.09%
Skin corrosion	-	0.9269	92.69%
Ames mutagenesis	-	0.6654	66.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4308	43.08%
Micronuclear	+	0.8100	81.00%
Hepatotoxicity	-	0.6211	62.11%
skin sensitisation	-	0.8620	86.20%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	-	0.8451	84.51%
Acute Oral Toxicity (c)	III	0.6055	60.55%
Estrogen receptor binding	+	0.8280	82.80%
Androgen receptor binding	+	0.7339	73.39%
Thyroid receptor binding	+	0.5540	55.40%
Glucocorticoid receptor binding	+	0.5389	53.89%
Aromatase binding	+	0.6066	60.66%
PPAR gamma	+	0.7649	76.49%
Honey bee toxicity	-	0.6353	63.53%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9679	96.79%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.90%	98.95%
CHEMBL236	P41143	Delta opioid receptor	99.88%	99.35%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.45%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.16%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	96.42%	93.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.26%	95.56%
CHEMBL233	P35372	Mu opioid receptor	95.13%	97.93%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	93.87%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.72%	99.17%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	93.17%	97.14%
CHEMBL340	P08684	Cytochrome P450 3A4	93.07%	91.19%
CHEMBL5103	Q969S8	Histone deacetylase 10	92.58%	90.08%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	92.41%	85.11%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	92.40%	98.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.53%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.44%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	89.83%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.92%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.05%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.05%	86.33%
CHEMBL237	P41145	Kappa opioid receptor	86.45%	98.10%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.13%	93.00%
CHEMBL4072	P07858	Cathepsin B	86.08%	93.67%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	85.20%	91.71%
CHEMBL2514	O95665	Neurotensin receptor 2	83.75%	100.00%
CHEMBL1921	P47901	Vasopressin V1b receptor	83.19%	92.50%
CHEMBL5028	O14672	ADAM10	82.09%	97.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.02%	89.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	81.73%	93.40%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.87%	93.03%
CHEMBL2535	P11166	Glucose transporter	80.62%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 197506
• LOTUS: LTS0096937
• wikiData: Q104171626